MMsINC Database Search


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MMsINC code: MMs00619854

Type: Neutral
Formula: C₁₈H₂₁NO

SMILES:

O=C(NC(CCc1ccccc1)C)Cc1ccccc1

InChI:

InChI=1/C18H21NO/c1-15(12-13-16-8-4-2-5-9-16)19-18(20)14-17-10-6-3-7-11-17/h2-11,15H,12-14H2,1H3,(H,19,20)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0221 kcal/mol

Physical Properties
Molecular Weight: 267.372 g/mol	logS: -3.95083	SlogP: 3.36654	Reactive groups: 0

Topological Properties
Globularity: 0.0673573	Sterimol/B1: 2.09402	Sterimol/B2: 3.61001	Sterimol/B3: 3.72279
Sterimol/B4: 7.14946	Sterimol/L: 17.6943

Surface and Volume Properties
Accessible surface: 562.033	Positive charged surface: 346.051	Negative charged surface: 215.982	Volume: 289.875
Hydrophobic surface: 511.577	Hydrophilic surface: 50.456

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.