MMsINC Database Search


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MMsINC code: MMs02797891

Type: Neutral
Formula: C₂₀H₂₅N₃O

SMILES:

O=C(NC1CCCCC1)c1cccnc1Nc1cc(ccc1C)C

InChI:

InChI=1/C20H25N3O/c1-14-10-11-15(2)18(13-14)23-19-17(9-6-12-21-19)20(24)22-16-7-4-3-5-8-16/h6,9-13,16H,3-5,7-8H2,1-2H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9856 kcal/mol

Physical Properties
Molecular Weight: 323.44 g/mol	logS: -4.30998	SlogP: 4.50454	Reactive groups: 0

Topological Properties
Globularity: 0.0501566	Sterimol/B1: 2.55776	Sterimol/B2: 4.43354	Sterimol/B3: 5.45853
Sterimol/B4: 6.05031	Sterimol/L: 17.3004

Surface and Volume Properties
Accessible surface: 603.787	Positive charged surface: 427.42	Negative charged surface: 176.367	Volume: 334.625
Hydrophobic surface: 568.157	Hydrophilic surface: 35.63

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.