MMsINC Database Search


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MMsINC code: MMs00480511

Type: Neutral
Formula: C₁₇H₁₇N₃O₂

SMILES:

O=C1N(CCCNc2ccccc2)C(=O)Nc2c1cccc2

InChI:

InChI=1/C17H17N3O2/c21-16-14-9-4-5-10-15(14)19-17(22)20(16)12-6-11-18-13-7-2-1-3-8-13/h1-5,7-10,18H,6,11-12H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4592 kcal/mol

Physical Properties
Molecular Weight: 295.342 g/mol	logS: -3.62448	SlogP: 3.1765	Reactive groups: 0

Topological Properties
Globularity: 0.0534887	Sterimol/B1: 3.40531	Sterimol/B2: 3.68122	Sterimol/B3: 3.77609
Sterimol/B4: 4.70214	Sterimol/L: 18.5538

Surface and Volume Properties
Accessible surface: 549.969	Positive charged surface: 330.571	Negative charged surface: 219.398	Volume: 284.625
Hydrophobic surface: 439.944	Hydrophilic surface: 110.025

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.