MMsINC Database Search


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MMsINC code: MMs00852492

Type: Neutral
Formula: C₂₀H₂₂N₂O

SMILES:

O=C(NCCn1c2c(cc1C)cccc2)c1cc(C)c(cc1)C

InChI:

InChI=1/C20H22N2O/c1-14-8-9-18(12-15(14)2)20(23)21-10-11-22-16(3)13-17-6-4-5-7-19(17)22/h4-9,12-13H,10-11H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7321 kcal/mol

Physical Properties
Molecular Weight: 306.409 g/mol	logS: -4.77049	SlogP: 4.26296	Reactive groups: 0

Topological Properties
Globularity: 0.0618061	Sterimol/B1: 2.9466	Sterimol/B2: 5.112	Sterimol/B3: 5.13414
Sterimol/B4: 5.27213	Sterimol/L: 17.7785

Surface and Volume Properties
Accessible surface: 598.949	Positive charged surface: 350.862	Negative charged surface: 242.207	Volume: 322
Hydrophobic surface: 551.588	Hydrophilic surface: 47.361

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.