MMsINC Database Search


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MMsINC code: MMs00239829

Type: Neutral
Formula: C₂₀H₂₅N₃O

SMILES:

O=C(NC1CCCCC1)c1ccc(nc1)Nc1cc(ccc1C)C

InChI:

InChI=1/C20H25N3O/c1-14-8-9-15(2)18(12-14)23-19-11-10-16(13-21-19)20(24)22-17-6-4-3-5-7-17/h8-13,17H,3-7H2,1-2H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0158 kcal/mol

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

Topological Properties
Globularity: 0.0375226	Sterimol/B1: 2.19688	Sterimol/B2: 2.75594	Sterimol/B3: 4.45805
Sterimol/B4: 8.51974	Sterimol/L: 17.9706

Surface and Volume Properties
Accessible surface: 617.449	Positive charged surface: 429.997	Negative charged surface: 187.452	Volume: 333.5
Hydrophobic surface: 564.214	Hydrophilic surface: 53.235

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.