MMsINC Database Search


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MMsINC code: MMs02867224

Type: Neutral
Formula: C₁₄H₂₁NO

SMILES:

O=C(Nc1ccccc1)C(CCCC)CC

InChI:

InChI=1/C14H21NO/c1-3-5-9-12(4-2)14(16)15-13-10-7-6-8-11-13/h6-8,10-12H,3-5,9H2,1-2H3,(H,15,16)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5844 kcal/mol

Physical Properties
Molecular Weight: 219.328 g/mol	logS: -4.05875	SlogP: 3.8415	Reactive groups: 0

Topological Properties
Globularity: 0.0877528	Sterimol/B1: 2.8477	Sterimol/B2: 3.07677	Sterimol/B3: 4.18584
Sterimol/B4: 4.6831	Sterimol/L: 15.8922

Surface and Volume Properties
Accessible surface: 482.312	Positive charged surface: 322.068	Negative charged surface: 160.244	Volume: 244.125
Hydrophobic surface: 411.782	Hydrophilic surface: 70.53

Pharmacophoric Properties
Hydrogen bond donors: 1	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.