MMsINC Database Search


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MMsINC code: MMs02677281

Type: Neutral
Formula: C₂₁H₂₀N₂O

SMILES:

O=C(Nc1ccccc1)NC(Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C21H20N2O/c24-21(22-19-14-8-3-9-15-19)23-20(18-12-6-2-7-13-18)16-17-10-4-1-5-11-17/h1-15,20H,16H2,(H2,22,23,24)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1749 kcal/mol

Physical Properties
Molecular Weight: 316.404 g/mol	logS: -5.02546	SlogP: 4.88757	Reactive groups: 0

Topological Properties
Globularity: 0.158508	Sterimol/B1: 2.52895	Sterimol/B2: 3.39341	Sterimol/B3: 4.16863
Sterimol/B4: 11.656	Sterimol/L: 13.3552

Surface and Volume Properties
Accessible surface: 604.435	Positive charged surface: 338.061	Negative charged surface: 266.374	Volume: 324.625
Hydrophobic surface: 566.306	Hydrophilic surface: 38.129

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