MMsINC Database Search


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MMsINC code: MMs02921943

Type: Neutral
Formula: C₁₅H₂₁NO

SMILES:

O=C(NCCCc1ccccc1)C1CCCC1

InChI:

InChI=1/C15H21NO/c17-15(14-10-4-5-11-14)16-12-6-9-13-7-2-1-3-8-13/h1-3,7-8,14H,4-6,9-12H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.7949 kcal/mol

Physical Properties
Molecular Weight: 231.339 g/mol	logS: -3.13355	SlogP: 2.92557	Reactive groups: 0

Topological Properties
Globularity: 0.0512817	Sterimol/B1: 2.84758	Sterimol/B2: 3.05319	Sterimol/B3: 3.88833
Sterimol/B4: 4.53756	Sterimol/L: 16.7171

Surface and Volume Properties
Accessible surface: 512.761	Positive charged surface: 357.157	Negative charged surface: 155.605	Volume: 255.75
Hydrophobic surface: 473.591	Hydrophilic surface: 39.17

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.