MMsINC Database Search


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MMsINC code: MMs01142328

Type: Neutral
Formula: C₂₃H₂₇N₃O

SMILES:

O=C(Nc1ccccc1)N(Cc1n(ccc1)Cc1cc(ccc1)C)C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.054 kcal/mol

Physical Properties
Molecular Weight: 361.489 g/mol	logS: -4.47649	SlogP: 5.82012	Reactive groups: 0

Topological Properties
Globularity: 0.0649627	Sterimol/B1: 3.80329	Sterimol/B2: 3.95029	Sterimol/B3: 5.19322
Sterimol/B4: 5.90993	Sterimol/L: 18.6306

Surface and Volume Properties
Accessible surface: 640.41	Positive charged surface: 375.574	Negative charged surface: 264.837	Volume: 379.75
Hydrophobic surface: 564.996	Hydrophilic surface: 75.414

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

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Ions/Tautomers related molecules: no related molecules available.