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MMsINC code: MMs01051273

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O=C1N(Cc2c1cccc2)C(C(=O)NCCCc1ccccc1)C

InChI:

InChI=1/C20H22N2O2/c1-15(22-14-17-11-5-6-12-18(17)20(22)24)19(23)21-13-7-10-16-8-3-2-4-9-16/h2-6,8-9,11-12,15H,7,10,13-14H2,1H3,(H,21,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9967 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -4.07834	SlogP: 3.04627	Reactive groups: 0

Topological Properties
Globularity: 0.0521768	Sterimol/B1: 2.11631	Sterimol/B2: 3.23658	Sterimol/B3: 4.63502
Sterimol/B4: 5.93107	Sterimol/L: 20.4229

Surface and Volume Properties
Accessible surface: 617.762	Positive charged surface: 386.647	Negative charged surface: 231.114	Volume: 328.875
Hydrophobic surface: 535.098	Hydrophilic surface: 82.664

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