MMsINC Database Search


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MMsINC code: MMs00787814

Type: Neutral
Formula: C₂₄H₂₂N₂O₂

SMILES:

O=C1N(CCc2ccccc2)C(=O)c2c3c1ccc(N1CCCC1)c3ccc2

InChI:

InChI=1/C24H22N2O2/c27-23-19-10-6-9-18-21(25-14-4-5-15-25)12-11-20(22(18)19)24(28)26(23)16-13-17-7-2-1-3-8-17/h1-3,6-12H,4-5,13-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.145 kcal/mol

Physical Properties
Molecular Weight: 370.452 g/mol	logS: -6.12177	SlogP: 4.27867	Reactive groups: 0

Topological Properties
Globularity: 0.027924	Sterimol/B1: 3.33647	Sterimol/B2: 3.54777	Sterimol/B3: 3.55514
Sterimol/B4: 6.73776	Sterimol/L: 19.4151

Surface and Volume Properties
Accessible surface: 630.431	Positive charged surface: 389.209	Negative charged surface: 230.652	Volume: 364
Hydrophobic surface: 560.174	Hydrophilic surface: 70.257

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.