MMsINC Database Search


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MMsINC code: MMs02645284

Type: Neutral
Formula: C₂₀H₂₀N₂O

SMILES:

O=C(N1CCc2c([nH]c3c2cccc3)C1c1cc(ccc1)C)C

InChI:

InChI=1/C20H20N2O/c1-13-6-5-7-15(12-13)20-19-17(10-11-22(20)14(2)23)16-8-3-4-9-18(16)21-19/h3-9,12,20-21H,10-11H2,1-2H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9462 kcal/mol

Physical Properties
Molecular Weight: 304.393 g/mol	logS: -4.30089	SlogP: 4.06579	Reactive groups: 0

Topological Properties
Globularity: 0.207146	Sterimol/B1: 2.41579	Sterimol/B2: 3.37365	Sterimol/B3: 5.15501
Sterimol/B4: 7.95365	Sterimol/L: 14.693

Surface and Volume Properties
Accessible surface: 546.893	Positive charged surface: 330.117	Negative charged surface: 211.587	Volume: 306.125
Hydrophobic surface: 487.35	Hydrophilic surface: 59.543

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