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MMsINC code: MMs00127822

Type: Neutral
Formula: C₂₁H₂₂N₂O₂

SMILES:

O=C1N(c2c3c1cccc3ccc2)CC(=O)NCCC=1CCCCC=1

InChI:

InChI=1/C21H22N2O2/c24-19(22-13-12-15-6-2-1-3-7-15)14-23-18-11-5-9-16-8-4-10-17(20(16)18)21(23)25/h4-6,8-11H,1-3,7,12-14H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7316 kcal/mol

Physical Properties
Molecular Weight: 334.419 g/mol	logS: -5.62118	SlogP: 3.8067	Reactive groups: 0

Topological Properties
Globularity: 0.0655618	Sterimol/B1: 2.11492	Sterimol/B2: 3.47434	Sterimol/B3: 5.46833
Sterimol/B4: 6.3916	Sterimol/L: 18.0631

Surface and Volume Properties
Accessible surface: 618.394	Positive charged surface: 399.489	Negative charged surface: 208.085	Volume: 333.625
Hydrophobic surface: 516.838	Hydrophilic surface: 101.556

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.