MMsINC Database Search


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MMsINC code: MMs02010685

Type: Neutral
Formula: C₂₂H₂₀N₂O

SMILES:

O=C(NCc1cc2cc(n(c2cc1)C)C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C22H20N2O/c1-15-11-20-12-16(7-10-21(20)24(15)2)14-23-22(25)19-9-8-17-5-3-4-6-18(17)13-19/h3-13H,14H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5697 kcal/mol

Physical Properties
Molecular Weight: 328.415 g/mol	logS: -5.67409	SlogP: 5.19552	Reactive groups: 0

Topological Properties
Globularity: 0.0530595	Sterimol/B1: 2.87808	Sterimol/B2: 3.07382	Sterimol/B3: 5.35539
Sterimol/B4: 6.10445	Sterimol/L: 19.3184

Surface and Volume Properties
Accessible surface: 622.403	Positive charged surface: 360.213	Negative charged surface: 245.781	Volume: 337.125
Hydrophobic surface: 568.821	Hydrophilic surface: 53.582

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.