MMsINC Database Search


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MMsINC code: MMs02648612

Type: Neutral
Formula: C₁₄H₁₉NO

SMILES:

O=C(NCC1(CCCC1)c1ccccc1)C

InChI:

InChI=1/C14H19NO/c1-12(16)15-11-14(9-5-6-10-14)13-7-3-2-4-8-13/h2-4,7-8H,5-6,9-11H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.141 kcal/mol

Physical Properties
Molecular Weight: 217.312 g/mol	logS: -2.93178	SlogP: 2.6345	Reactive groups: 0

Topological Properties
Globularity: 0.198505	Sterimol/B1: 2.6084	Sterimol/B2: 4.16451	Sterimol/B3: 4.58457
Sterimol/B4: 6.43405	Sterimol/L: 11.501

Surface and Volume Properties
Accessible surface: 446.824	Positive charged surface: 286.633	Negative charged surface: 160.191	Volume: 233.875
Hydrophobic surface: 404.396	Hydrophilic surface: 42.428

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.