MMsINC Database Search


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MMsINC code: MMs00279447

Type: Neutral
Formula: C₁₈H₂₁N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2n(cnc12)CC(=O)NC(CC)c1ccccc1)C

InChI:

InChI=1/C18H21N5O3/c1-4-13(12-8-6-5-7-9-12)20-14(24)10-23-11-19-15-16(23)21(2)18(26)22(3)17(15)25/h5-9,11,13H,4,10H2,1-3H3,(H,20,24)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0447 kcal/mol

Physical Properties
Molecular Weight: 355.398 g/mol	logS: -3.15778	SlogP: 2.1543	Reactive groups: 0

Topological Properties
Globularity: 0.0798321	Sterimol/B1: 2.54648	Sterimol/B2: 2.90308	Sterimol/B3: 4.92518
Sterimol/B4: 7.38589	Sterimol/L: 17.8165

Surface and Volume Properties
Accessible surface: 588.344	Positive charged surface: 404.838	Negative charged surface: 183.506	Volume: 332.75
Hydrophobic surface: 457.574	Hydrophilic surface: 130.77

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.