MMsINC Database Search


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MMsINC code: MMs01027987

Type: Neutral
Formula: C₁₇H₁₈N₄O₂

SMILES:

O=C1N(N=C(n2c1ccc2)C)CC(=O)Nc1ccc(cc1)CC

InChI:

InChI=1/C17H18N4O2/c1-3-13-6-8-14(9-7-13)18-16(22)11-21-17(23)15-5-4-10-20(15)12(2)19-21/h4-10H,3,11H2,1-2H3,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1687 kcal/mol

Physical Properties
Molecular Weight: 310.357 g/mol	logS: -3.65094	SlogP: 2.32647	Reactive groups: 0

Topological Properties
Globularity: 0.0755483	Sterimol/B1: 3.07113	Sterimol/B2: 3.99237	Sterimol/B3: 4.10687
Sterimol/B4: 5.56502	Sterimol/L: 17.5095

Surface and Volume Properties
Accessible surface: 580.992	Positive charged surface: 350.507	Negative charged surface: 230.485	Volume: 300.5
Hydrophobic surface: 433.831	Hydrophilic surface: 147.161

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

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.