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MMsINC code: MMs03941404

Type: Neutral
Formula: C₂₀H₂₂N₂O

SMILES:

O(\N=C\1/C2CCN(C/1)CC2)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H22N2O/c1-3-7-17(8-4-1)20(18-9-5-2-6-10-18)23-21-19-15-22-13-11-16(19)12-14-22/h1-10,16,20H,11-15H2/b21-19-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5831 kcal/mol

Physical Properties
Molecular Weight: 306.409 g/mol	logS: -4.04083	SlogP: 3.9697	Reactive groups: 0

Topological Properties
Globularity: 0.156742	Sterimol/B1: 2.25998	Sterimol/B2: 3.34409	Sterimol/B3: 4.61467
Sterimol/B4: 9.3162	Sterimol/L: 13.4864

Surface and Volume Properties
Accessible surface: 575.928	Positive charged surface: 385.07	Negative charged surface: 190.858	Volume: 317.875
Hydrophobic surface: 560.046	Hydrophilic surface: 15.882

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs03941405
SPECS-ZINC04655738