MMsINC Database Search


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MMsINC code: MMs02269623

Type: Neutral
Formula: C₁₄H₂₁NO

SMILES:

Oc1c(cc(cc1C)C)CN1CCCCC1

InChI:

InChI=1/C14H21NO/c1-11-8-12(2)14(16)13(9-11)10-15-6-4-3-5-7-15/h8-9,16H,3-7,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6914 kcal/mol

Physical Properties
Molecular Weight: 219.328 g/mol	logS: -2.28292	SlogP: 3.26134	Reactive groups: 0

Topological Properties
Globularity: 0.143018	Sterimol/B1: 2.11775	Sterimol/B2: 3.57298	Sterimol/B3: 3.67928
Sterimol/B4: 7.05607	Sterimol/L: 12.3969

Surface and Volume Properties
Accessible surface: 466.499	Positive charged surface: 356.204	Negative charged surface: 110.295	Volume: 238.25
Hydrophobic surface: 428.315	Hydrophilic surface: 38.184

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs02269624
NCID-ZINC01621771