MMsINC Database Search


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MMsINC code: MMs00588366

Type: Neutral
Formula: C₂₁H₁₈N₂O₂

SMILES:

Oc1cc(ccc1)C1Nc2c(cccc2)C(=O)N1c1ccc(cc1)C

InChI:

InChI=1/C21H18N2O2/c1-14-9-11-16(12-10-14)23-20(15-5-4-6-17(24)13-15)22-19-8-3-2-7-18(19)21(23)25/h2-13,20,22,24H,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.979 kcal/mol

Physical Properties
Molecular Weight: 330.387 g/mol	logS: -4.95478	SlogP: 4.56722	Reactive groups: 0

Topological Properties
Globularity: 0.157983	Sterimol/B1: 3.71828	Sterimol/B2: 3.77869	Sterimol/B3: 4.75778
Sterimol/B4: 6.22138	Sterimol/L: 14.9201

Surface and Volume Properties
Accessible surface: 564.12	Positive charged surface: 328.523	Negative charged surface: 235.597	Volume: 319.375
Hydrophobic surface: 466.084	Hydrophilic surface: 98.036

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