MMsINC Database Search


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MMsINC code: MMs01080211

Type: Neutral
Formula: C₁₄H₁₉NO

SMILES:

O=C(NCCCCc1ccccc1)C1CC1

InChI:

InChI=1/C14H19NO/c16-14(13-9-10-13)15-11-5-4-8-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.983 kcal/mol

Physical Properties
Molecular Weight: 217.312 g/mol	logS: -2.61833	SlogP: 2.53547	Reactive groups: 0

Topological Properties
Globularity: 0.044543	Sterimol/B1: 2.64334	Sterimol/B2: 3.61124	Sterimol/B3: 3.69873
Sterimol/B4: 3.99076	Sterimol/L: 17.1977

Surface and Volume Properties
Accessible surface: 503.747	Positive charged surface: 330.736	Negative charged surface: 173.01	Volume: 240.75
Hydrophobic surface: 414.212	Hydrophilic surface: 89.535

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.