MMsINC Database Search


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MMsINC code: MMs00490123

Type: Neutral
Formula: C₂₂H₁₈N₂O

SMILES:

O=C(N1CCc2[nH]c3c(c2C1)cccc3)c1cc2c(cc1)cccc2

InChI:

InChI=1/C22H18N2O/c25-22(17-10-9-15-5-1-2-6-16(15)13-17)24-12-11-21-19(14-24)18-7-3-4-8-20(18)23-21/h1-10,13,23H,11-12,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3132 kcal/mol

Physical Properties
Molecular Weight: 326.399 g/mol	logS: -5.69749	SlogP: 4.78597	Reactive groups: 0

Topological Properties
Globularity: 0.105137	Sterimol/B1: 3.76009	Sterimol/B2: 3.90034	Sterimol/B3: 4.16125
Sterimol/B4: 7.35268	Sterimol/L: 14.6529

Surface and Volume Properties
Accessible surface: 569.979	Positive charged surface: 325.89	Negative charged surface: 228.628	Volume: 321.375
Hydrophobic surface: 509.472	Hydrophilic surface: 60.507

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: 0

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Ions/Tautomers related molecules: no related molecules available.