MMsINC Database Search


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MMsINC code: MMs03853241

Type: Neutral
Formula: C₂₂H₂₅N₃O

SMILES:

O=C(N(CC1CCCCC1)Cc1ncccc1)c1cc2c([nH]cc2)cc1

InChI:

InChI=1/C22H25N3O/c26-22(19-9-10-21-18(14-19)11-13-24-21)25(15-17-6-2-1-3-7-17)16-20-8-4-5-12-23-20/h4-5,8-14,17,24H,1-3,6-7,15-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.522 kcal/mol

Physical Properties
Molecular Weight: 347.462 g/mol	logS: -4.55197	SlogP: 5.052	Reactive groups: 0

Topological Properties
Globularity: 0.0506979	Sterimol/B1: 3.06822	Sterimol/B2: 3.27598	Sterimol/B3: 3.49915
Sterimol/B4: 10.3096	Sterimol/L: 15.8262

Surface and Volume Properties
Accessible surface: 608.331	Positive charged surface: 399.103	Negative charged surface: 203.294	Volume: 351.5
Hydrophobic surface: 521.877	Hydrophilic surface: 86.454

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.