MMsINC Database Search


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MMsINC code: MMs01525046

Type: Neutral
Formula: C₂₀H₂₃NO

SMILES:

O=C(NC(c1ccccc1)c1ccccc1)CC1CCCC1

InChI:

InChI=1/C20H23NO/c22-19(15-16-9-7-8-10-16)21-20(17-11-3-1-4-12-17)18-13-5-2-6-14-18/h1-6,11-14,16,20H,7-10,15H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3951 kcal/mol

Physical Properties
Molecular Weight: 293.41 g/mol	logS: -5.46688	SlogP: 4.568	Reactive groups: 0

Topological Properties
Globularity: 0.115048	Sterimol/B1: 2.50305	Sterimol/B2: 3.42533	Sterimol/B3: 4.46887
Sterimol/B4: 8.35029	Sterimol/L: 15.4578

Surface and Volume Properties
Accessible surface: 580.549	Positive charged surface: 371.188	Negative charged surface: 209.362	Volume: 311.375
Hydrophobic surface: 554.696	Hydrophilic surface: 25.853

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