MMsINC Database Search


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MMsINC code: MMs00632267

Type: Neutral
Formula: C₂₀H₁₈N₂O

SMILES:

O(C)c1cc2c(cc(cc2)C(C)c2[nH]c3c(n2)cccc3)cc1

InChI:

InChI=1/C20H18N2O/c1-13(20-21-18-5-3-4-6-19(18)22-20)14-7-8-16-12-17(23-2)10-9-15(16)11-14/h3-13H,1-2H3,(H,21,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0353 kcal/mol

Physical Properties
Molecular Weight: 302.377 g/mol	logS: -5.56936	SlogP: 4.8765	Reactive groups: 0

Topological Properties
Globularity: 0.10129	Sterimol/B1: 2.18281	Sterimol/B2: 3.86013	Sterimol/B3: 4.24743
Sterimol/B4: 7.68167	Sterimol/L: 17.2799

Surface and Volume Properties
Accessible surface: 564.836	Positive charged surface: 345.299	Negative charged surface: 208.145	Volume: 302.75
Hydrophobic surface: 499.671	Hydrophilic surface: 65.165

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.