MMsINC Database Search


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MMsINC code: MMs00235522

Type: Neutral
Formula: C₂₃H₂₇N₃O

SMILES:

O=C(N1CCC(CC1)c1[nH]c2c(n1)cccc2)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C23H27N3O/c1-23(2,3)18-10-8-17(9-11-18)22(27)26-14-12-16(13-15-26)21-24-19-6-4-5-7-20(19)25-21/h4-11,16H,12-15H2,1-3H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.16 kcal/mol

Physical Properties
Molecular Weight: 361.489 g/mol	logS: -5.95243	SlogP: 4.8802	Reactive groups: 0

Topological Properties
Globularity: 0.0597591	Sterimol/B1: 2.36701	Sterimol/B2: 3.7585	Sterimol/B3: 4.05993
Sterimol/B4: 7.52368	Sterimol/L: 19.7859

Surface and Volume Properties
Accessible surface: 652.46	Positive charged surface: 422.018	Negative charged surface: 230.443	Volume: 367.875
Hydrophobic surface: 529.406	Hydrophilic surface: 123.054

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.