MMsINC Database Search


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MMsINC code: MMs01192173

Type: Neutral
Formula: C₂₁H₂₂N₂O₂

SMILES:

O(CC=C)c1c2cc(n(c2ccc1)CC)C(=O)NCc1ccccc1

InChI:

InChI=1/C21H22N2O2/c1-3-13-25-20-12-8-11-18-17(20)14-19(23(18)4-2)21(24)22-15-16-9-6-5-7-10-16/h3,5-12,14H,1,4,13,15H2,2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6893 kcal/mol

Physical Properties
Molecular Weight: 334.419 g/mol	logS: -4.50956	SlogP: 4.6888	Reactive groups: 0

Topological Properties
Globularity: 0.0603832	Sterimol/B1: 2.5449	Sterimol/B2: 2.56932	Sterimol/B3: 4.72846
Sterimol/B4: 12.0369	Sterimol/L: 15.2622

Surface and Volume Properties
Accessible surface: 646.945	Positive charged surface: 385.138	Negative charged surface: 256.437	Volume: 343.625
Hydrophobic surface: 519.677	Hydrophilic surface: 127.268

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.