MMsINC Database Search


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MMsINC code: MMs01613093

Type: Neutral
Formula: C₂₀H₂₇N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)C(=O)NC1CCCCCC1)CC(C)C

InChI:

InChI=1/C20H27N3O2/c1-14(2)13-23-20(25)17-12-8-7-11-16(17)18(22-23)19(24)21-15-9-5-3-4-6-10-15/h7-8,11-12,14-15H,3-6,9-10,13H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8999 kcal/mol

Physical Properties
Molecular Weight: 341.455 g/mol	logS: -4.97514	SlogP: 3.3415	Reactive groups: 0

Topological Properties
Globularity: 0.0679156	Sterimol/B1: 1.98121	Sterimol/B2: 3.45094	Sterimol/B3: 3.92759
Sterimol/B4: 10.9227	Sterimol/L: 15.0636

Surface and Volume Properties
Accessible surface: 607.089	Positive charged surface: 428.515	Negative charged surface: 178.574	Volume: 345.625
Hydrophobic surface: 510.647	Hydrophilic surface: 96.442

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.