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NCID-ZINC05328817

MMsINC code: MMs02451712

Type: Neutral
Formula: C₂₂H₂₇N₅O₄

SMILES:

O=C(NCC(=O)NC(Cc1ccccc1)C(=O)N)C(NC(=O)CN)Cc1ccccc1

InChI:

InChI=1/C22H27N5O4/c23-13-19(28)27-18(12-16-9-5-2-6-10-16)22(31)25-14-20(29)26-17(21(24)30)11-15-7-3-1-4-8-15/h1-10,17-18H,11-14,23H2,(H2,24,30)(H,25,31)(H,26,29)(H,27,28)/t17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.768 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 425.489 g/mol	logS: -3.73691	SlogP: -0.99846	Reactive groups: 0

Topological Properties
Globularity: 0.129187	Sterimol/B1: 2.51382	Sterimol/B2: 4.70736	Sterimol/B3: 7.35728
Sterimol/B4: 8.58667	Sterimol/L: 17.1201

Surface and Volume Properties
Accessible surface: 737.79	Positive charged surface: 464.334	Negative charged surface: 273.456	Volume: 407.5
Hydrophobic surface: 477.386	Hydrophilic surface: 260.404

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs02451713
NCID-ZINC05328817