MMsINC Database Search


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MMsINC code: MMs01177243

Type: Neutral
Formula: C₂₁H₂₂N₂O

SMILES:

O=C(N(Cc1nc2c(cc1)cccc2)CCCc1ccccc1)C

InChI:

InChI=1/C21H22N2O/c1-17(24)23(15-7-10-18-8-3-2-4-9-18)16-20-14-13-19-11-5-6-12-21(19)22-20/h2-6,8-9,11-14H,7,10,15-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4034 kcal/mol

Physical Properties
Molecular Weight: 318.42 g/mol	logS: -4.20498	SlogP: 4.48247	Reactive groups: 0

Topological Properties
Globularity: 0.0444616	Sterimol/B1: 2.40972	Sterimol/B2: 2.87893	Sterimol/B3: 4.36393
Sterimol/B4: 7.30137	Sterimol/L: 19.0541

Surface and Volume Properties
Accessible surface: 609.317	Positive charged surface: 358.954	Negative charged surface: 245.239	Volume: 333.125
Hydrophobic surface: 560.495	Hydrophilic surface: 48.822

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.