MMsINC Database Search


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MMsINC code: MMs00965543

Type: Neutral
Formula: C₂₂H₂₇N₃O

SMILES:

O=C(Nc1ccccc1)N(Cc1c2c(n(c1)CC)cccc2)C(CC)C

InChI:

InChI=1/C22H27N3O/c1-4-17(3)25(22(26)23-19-11-7-6-8-12-19)16-18-15-24(5-2)21-14-10-9-13-20(18)21/h6-15,17H,4-5,16H2,1-3H3,(H,23,26)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0084 kcal/mol

Physical Properties
Molecular Weight: 349.478 g/mol	logS: -4.45741	SlogP: 6.0266	Reactive groups: 0

Topological Properties
Globularity: 0.0877898	Sterimol/B1: 2.43143	Sterimol/B2: 2.81027	Sterimol/B3: 4.62454
Sterimol/B4: 9.94052	Sterimol/L: 16.5621

Surface and Volume Properties
Accessible surface: 604.976	Positive charged surface: 385.068	Negative charged surface: 217.025	Volume: 368
Hydrophobic surface: 519.933	Hydrophilic surface: 85.043

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.