MMsINC Database Search


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MMsINC code: MMs01033198

Type: Neutral
Formula: C₂₀H₂₄N₂O₂

SMILES:

O=C(c1ccccc1C)c1n(ccc1)CC(=O)N1CCC(CC1)C

InChI:

InChI=1/C20H24N2O2/c1-15-9-12-21(13-10-15)19(23)14-22-11-5-8-18(22)20(24)17-7-4-3-6-16(17)2/h3-8,11,15H,9-10,12-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6348 kcal/mol

Physical Properties
Molecular Weight: 324.424 g/mol	logS: -3.75771	SlogP: 3.55242	Reactive groups: 0

Topological Properties
Globularity: 0.131895	Sterimol/B1: 2.22212	Sterimol/B2: 3.61308	Sterimol/B3: 6.07468
Sterimol/B4: 6.68441	Sterimol/L: 15.193

Surface and Volume Properties
Accessible surface: 582.135	Positive charged surface: 386.779	Negative charged surface: 195.356	Volume: 332.125
Hydrophobic surface: 509.623	Hydrophilic surface: 72.512

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: no related molecules available.