MMsINC Database Search


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MMsINC code: MMs01180124

Type: Neutral
Formula: C₂₀H₂₇N₃O

SMILES:

O=C(N(Cc1ccccc1C)CC1CCCCC1)c1n(cnc1)C

InChI:

InChI=1/C20H27N3O/c1-16-8-6-7-11-18(16)14-23(13-17-9-4-3-5-10-17)20(24)19-12-21-15-22(19)2/h6-8,11-12,15,17H,3-5,9-10,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2216.34 kcal/mol

Physical Properties
Molecular Weight: 325.456 g/mol	logS: -4.49236	SlogP: 4.57682	Reactive groups: 0

Topological Properties
Globularity: 0.168838	Sterimol/B1: 2.34177	Sterimol/B2: 4.61498	Sterimol/B3: 5.42225
Sterimol/B4: 5.47493	Sterimol/L: 14.5546

Surface and Volume Properties
Accessible surface: 540.108	Positive charged surface: 383.631	Negative charged surface: 156.478	Volume: 323.875
Hydrophobic surface: 498.884	Hydrophilic surface: 41.224

Pharmacophoric Properties
Hydrogen bond donors: 0	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.