MMsINC Database Search


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MMsINC code: MMs00635062

Type: Neutral
Formula: C₁₈H₂₁NO

SMILES:

O=C(NC(CC)c1ccccc1)CCc1ccccc1

InChI:

InChI=1/C18H21NO/c1-2-17(16-11-7-4-8-12-16)19-18(20)14-13-15-9-5-3-6-10-15/h3-12,17H,2,13-14H2,1H3,(H,19,20)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9583 kcal/mol

Physical Properties
Molecular Weight: 267.372 g/mol	logS: -3.77128	SlogP: 3.98217	Reactive groups: 0

Topological Properties
Globularity: 0.0733824	Sterimol/B1: 2.38003	Sterimol/B2: 3.41805	Sterimol/B3: 3.59172
Sterimol/B4: 7.33815	Sterimol/L: 16.4552

Surface and Volume Properties
Accessible surface: 548.223	Positive charged surface: 334.702	Negative charged surface: 213.521	Volume: 289.875
Hydrophobic surface: 503.028	Hydrophilic surface: 45.195

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.