MMsINC Database Search


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MMsINC code: MMs00991572

Type: Neutral
Formula: C₂₀H₂₄N₂O₂

SMILES:

O=C(c1ccccc1)c1n(ccc1)CC(=O)NC1CCC(CC1)C

InChI:

InChI=1/C20H24N2O2/c1-15-9-11-17(12-10-15)21-19(23)14-22-13-5-8-18(22)20(24)16-6-3-2-4-7-16/h2-8,13,15,17H,9-12,14H2,1H3,(H,21,23)/t15-,17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7564 kcal/mol

Physical Properties
Molecular Weight: 324.424 g/mol	logS: -4.10677	SlogP: 3.6804	Reactive groups: 0

Topological Properties
Globularity: 0.0753897	Sterimol/B1: 2.91932	Sterimol/B2: 3.1585	Sterimol/B3: 4.64795
Sterimol/B4: 7.68854	Sterimol/L: 16.5482

Surface and Volume Properties
Accessible surface: 601.624	Positive charged surface: 394.028	Negative charged surface: 207.596	Volume: 331.5
Hydrophobic surface: 507.98	Hydrophilic surface: 93.644

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.