MMsINC Database Search


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MMsINC code: MMs00707909

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

O(C)c1cc(ccc1)C(=O)NCCc1c2cc(ccc2[nH]c1)C

InChI:

InChI=1/C19H20N2O2/c1-13-6-7-18-17(10-13)15(12-21-18)8-9-20-19(22)14-4-3-5-16(11-14)23-2/h3-7,10-12,21H,8-9H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7782 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -4.17458	SlogP: 3.45739	Reactive groups: 0

Topological Properties
Globularity: 0.0466676	Sterimol/B1: 2.00916	Sterimol/B2: 3.81565	Sterimol/B3: 3.95936
Sterimol/B4: 8.23895	Sterimol/L: 18.5221

Surface and Volume Properties
Accessible surface: 596.566	Positive charged surface: 384.767	Negative charged surface: 207.302	Volume: 310.875
Hydrophobic surface: 494.152	Hydrophilic surface: 102.414

Pharmacophoric Properties
Hydrogen bond donors: 2	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.