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CHEMBRIDGE-ZINC04675121

MMsINC code: MMs00775920

Type: Ionized
Formula: C₂₂H₂₇N₄O₃+

SMILES:

O=C(NC(C(=O)N1CC[NH+](CC1)C)C)c1ccccc1NC(=O)c1ccccc1

InChI:

InChI=1/C22H26N4O3/c1-16(22(29)26-14-12-25(2)13-15-26)23-21(28)18-10-6-7-11-19(18)24-20(27)17-8-4-3-5-9-17/h3-11,16H,12-15H2,1-2H3,(H,23,28)(H,24,27)/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.644 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 395.483 g/mol	logS: -3.91713	SlogP: 0.4141	Reactive groups: 0

Topological Properties
Globularity: 0.0389608	Sterimol/B1: 2.41528	Sterimol/B2: 4.77272	Sterimol/B3: 6.49381
Sterimol/B4: 7.55048	Sterimol/L: 17.5523

Surface and Volume Properties
Accessible surface: 696.52	Positive charged surface: 476.123	Negative charged surface: 220.398	Volume: 392.125
Hydrophobic surface: 551.835	Hydrophilic surface: 144.685

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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

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Parent related molecule:

MMs00775919
CHEMBRIDGE-ZINC04675121