MMsINC Database Search


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MMsINC code: MMs00093413

Type: Neutral
Formula: C₁₈H₂₁NO

SMILES:

O=C1CCc2c1n(c1c2cc(cc1)C1CCCCC1)C

InChI:

InChI=1/C18H21NO/c1-19-16-9-7-13(12-5-3-2-4-6-12)11-15(16)14-8-10-17(20)18(14)19/h7,9,11-12H,2-6,8,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1935 kcal/mol

Physical Properties
Molecular Weight: 267.372 g/mol	logS: -5.04039	SlogP: 4.71407	Reactive groups: 0

Topological Properties
Globularity: 0.0638161	Sterimol/B1: 2.21127	Sterimol/B2: 3.6235	Sterimol/B3: 3.6276
Sterimol/B4: 6.92093	Sterimol/L: 15.5214

Surface and Volume Properties
Accessible surface: 508.626	Positive charged surface: 370.584	Negative charged surface: 132.202	Volume: 281
Hydrophobic surface: 459.377	Hydrophilic surface: 49.249

Pharmacophoric Properties
Hydrogen bond donors: 0	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.