MMsINC Database Search


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MMsINC code: MMs00918521

Type: Neutral
Formula: C₂₁H₂₂N₂O₂

SMILES:

O=C1c2c(N(c3c1cccc3)CC(=O)NC1CCCCC1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5221 kcal/mol

Physical Properties
Molecular Weight: 334.419 g/mol	logS: -5.20717	SlogP: 3.818	Reactive groups: 0

Topological Properties
Globularity: 0.0616606	Sterimol/B1: 2.47379	Sterimol/B2: 3.42546	Sterimol/B3: 3.78332
Sterimol/B4: 9.73779	Sterimol/L: 15.5305

Surface and Volume Properties
Accessible surface: 586.017	Positive charged surface: 380.378	Negative charged surface: 205.638	Volume: 331.75
Hydrophobic surface: 512.447	Hydrophilic surface: 73.57

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.