MMsINC Database Search


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MMsINC code: MMs00688499

Type: Neutral
Formula: C₂₃H₂₂N₂O₂

SMILES:

O=C1N(CC(C1)C(=O)Nc1c2c(ccc1)cccc2)c1ccc(cc1)CC

InChI:

InChI=1/C23H22N2O2/c1-2-16-10-12-19(13-11-16)25-15-18(14-22(25)26)23(27)24-21-9-5-7-17-6-3-4-8-20(17)21/h3-13,18H,2,14-15H2,1H3,(H,24,27)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5159 kcal/mol

Physical Properties
Molecular Weight: 358.441 g/mol	logS: -6.13167	SlogP: 4.39377	Reactive groups: 0

Topological Properties
Globularity: 0.043289	Sterimol/B1: 2.89369	Sterimol/B2: 3.69534	Sterimol/B3: 3.9339
Sterimol/B4: 7.53678	Sterimol/L: 19.2899

Surface and Volume Properties
Accessible surface: 631.372	Positive charged surface: 373.225	Negative charged surface: 248.711	Volume: 356.625
Hydrophobic surface: 554.926	Hydrophilic surface: 76.446

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.