MMsINC Database Search


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MMsINC code: MMs02215410

Type: Neutral
Formula: C₂₀H₂₀N₂O

SMILES:

OCC(CCc1c2c([nH]c1)cccc2)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H20N2O/c23-13-15(18-12-22-20-8-4-2-6-17(18)20)10-9-14-11-21-19-7-3-1-5-16(14)19/h1-8,11-12,15,21-23H,9-10,13H2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0859 kcal/mol

Physical Properties
Molecular Weight: 304.393 g/mol	logS: -3.70287	SlogP: 4.35787	Reactive groups: 0

Topological Properties
Globularity: 0.116645	Sterimol/B1: 2.54869	Sterimol/B2: 3.42014	Sterimol/B3: 4.74427
Sterimol/B4: 6.29775	Sterimol/L: 16.7668

Surface and Volume Properties
Accessible surface: 572.158	Positive charged surface: 343.751	Negative charged surface: 220.414	Volume: 308.625
Hydrophobic surface: 434.875	Hydrophilic surface: 137.283

Pharmacophoric Properties
Hydrogen bond donors: 3	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.