MMsINC Database Search


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MMsINC code: MMs01256415

Type: Neutral
Formula: C₂₁H₂₀N₂O₂

SMILES:

o1cc(c2c1cc(cc2)C)CC(=O)NCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C21H20N2O2/c1-14-6-7-18-16(13-25-20(18)10-14)11-21(24)22-9-8-15-12-23-19-5-3-2-4-17(15)19/h2-7,10,12-13,23H,8-9,11H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0443 kcal/mol

Physical Properties
Molecular Weight: 332.403 g/mol	logS: -5.631	SlogP: 4.12386	Reactive groups: 0

Topological Properties
Globularity: 0.0642404	Sterimol/B1: 2.66895	Sterimol/B2: 2.85562	Sterimol/B3: 5.08895
Sterimol/B4: 6.72431	Sterimol/L: 19.0333

Surface and Volume Properties
Accessible surface: 628.396	Positive charged surface: 375.725	Negative charged surface: 245.146	Volume: 331.5
Hydrophobic surface: 526.799	Hydrophilic surface: 101.597

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1

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Ions/Tautomers related molecules: no related molecules available.