MMsINC Database Search


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MMsINC code: MMs00264552

Type: Neutral
Formula: C₂₃H₂₈N₂O₂

SMILES:

O=C1N(CC(C1)C(=O)Nc1ccc(cc1)CCCC)c1ccc(cc1)CC

InChI:

InChI=1/C23H28N2O2/c1-3-5-6-18-7-11-20(12-8-18)24-23(27)19-15-22(26)25(16-19)21-13-9-17(4-2)10-14-21/h7-14,19H,3-6,15-16H2,1-2H3,(H,24,27)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.348 kcal/mol

Physical Properties
Molecular Weight: 364.489 g/mol	logS: -6.27337	SlogP: 4.58314	Reactive groups: 0

Topological Properties
Globularity: 0.0469321	Sterimol/B1: 2.59908	Sterimol/B2: 3.30599	Sterimol/B3: 4.63995
Sterimol/B4: 8.683	Sterimol/L: 19.5983

Surface and Volume Properties
Accessible surface: 691.96	Positive charged surface: 461.26	Negative charged surface: 230.7	Volume: 378
Hydrophobic surface: 579.83	Hydrophilic surface: 112.13

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.