MMsINC Database Search


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MMsINC code: MMs00239712

Type: Neutral
Formula: C₂₀H₂₅N₃O

SMILES:

O=C(NC1CCCCC1)c1cccnc1Nc1ccc(cc1C)C

InChI:

InChI=1/C20H25N3O/c1-14-10-11-18(15(2)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)=79.0935 kcal/mol

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

Topological Properties
Globularity: 0.0340984	Sterimol/B1: 3.32385	Sterimol/B2: 3.38244	Sterimol/B3: 3.60862
Sterimol/B4: 7.68353	Sterimol/L: 17.5347

Surface and Volume Properties
Accessible surface: 606.741	Positive charged surface: 429.796	Negative charged surface: 176.945	Volume: 335.5
Hydrophobic surface: 571.213	Hydrophilic surface: 35.528

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.