MMsINC Database Search


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MMsINC code: MMs01059989

Type: Neutral
Formula: C₂₃H₂₇N₃O

SMILES:

O=C(N1CCN(CC1)c1ccccc1)c1cc2c(n(CC)c(C)c2C)cc1

InChI:

InChI=1/C23H27N3O/c1-4-26-18(3)17(2)21-16-19(10-11-22(21)26)23(27)25-14-12-24(13-15-25)20-8-6-5-7-9-20/h5-11,16H,4,12-15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.211 kcal/mol

Physical Properties
Molecular Weight: 361.489 g/mol	logS: -4.28059	SlogP: 4.50684	Reactive groups: 0

Topological Properties
Globularity: 0.108671	Sterimol/B1: 2.438	Sterimol/B2: 3.97096	Sterimol/B3: 5.03165
Sterimol/B4: 7.13539	Sterimol/L: 17.6367

Surface and Volume Properties
Accessible surface: 643.272	Positive charged surface: 421.029	Negative charged surface: 216.401	Volume: 374.125
Hydrophobic surface: 572.308	Hydrophilic surface: 70.964

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.