MMsINC Database Search


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MMsINC code: MMs00835743

Type: Neutral
Formula: C₂₃H₂₂N₂O

SMILES:

O=C1N(c2c(C=C1c1nc3c(cc1)cccc3)cccc2)CCC(C)C

InChI:

InChI=1/C23H22N2O/c1-16(2)13-14-25-22-10-6-4-8-18(22)15-19(23(25)26)21-12-11-17-7-3-5-9-20(17)24-21/h3-12,15-16H,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.81 kcal/mol

Physical Properties
Molecular Weight: 342.442 g/mol	logS: -6.18757	SlogP: 5.1681	Reactive groups: 0

Topological Properties
Globularity: 0.0370751	Sterimol/B1: 2.10833	Sterimol/B2: 2.8768	Sterimol/B3: 4.45813
Sterimol/B4: 9.67548	Sterimol/L: 15.9575

Surface and Volume Properties
Accessible surface: 626.497	Positive charged surface: 369.294	Negative charged surface: 251.273	Volume: 348.375
Hydrophobic surface: 542.138	Hydrophilic surface: 84.359

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.