MMsINC Database Search


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MMsINC code: MMs02913468

Type: Neutral
Formula: C₁₄H₁₉NO

SMILES:

O=C(N1CCCc2c1cccc2)C(CC)C

InChI:

InChI=1/C14H19NO/c1-3-11(2)14(16)15-10-6-8-12-7-4-5-9-13(12)15/h4-5,7,9,11H,3,6,8,10H2,1-2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.373 kcal/mol

Physical Properties
Molecular Weight: 217.312 g/mol	logS: -2.79274	SlogP: 3.01187	Reactive groups: 0

Topological Properties
Globularity: 0.0750246	Sterimol/B1: 2.50963	Sterimol/B2: 4.15501	Sterimol/B3: 4.58138
Sterimol/B4: 5.21565	Sterimol/L: 13.3468

Surface and Volume Properties
Accessible surface: 444.53	Positive charged surface: 297.205	Negative charged surface: 147.325	Volume: 231.875
Hydrophobic surface: 384.98	Hydrophilic surface: 59.55

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.