MMsINC Database Search


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MMsINC code: MMs02913536

Type: Neutral
Formula: C₁₄H₂₁NO

SMILES:

O=C(NC(C)c1ccccc1)CCCCC

InChI:

InChI=1/C14H21NO/c1-3-4-6-11-14(16)15-12(2)13-9-7-5-8-10-13/h5,7-10,12H,3-4,6,11H2,1-2H3,(H,15,16)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.1571 kcal/mol

Physical Properties
Molecular Weight: 219.328 g/mol	logS: -3.61301	SlogP: 3.5396	Reactive groups: 0

Topological Properties
Globularity: 0.0540863	Sterimol/B1: 3.35562	Sterimol/B2: 3.36106	Sterimol/B3: 3.68129
Sterimol/B4: 4.7955	Sterimol/L: 16.8179

Surface and Volume Properties
Accessible surface: 497.97	Positive charged surface: 337.483	Negative charged surface: 160.488	Volume: 245.875
Hydrophobic surface: 421.978	Hydrophilic surface: 75.992

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.