MMsINC Database Search


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MMsINC code: MMs02867294

Type: Neutral
Formula: C₁₄H₂₁NO

SMILES:

O=C(NCC(C)C)C(CC)c1ccccc1

InChI:

InChI=1/C14H21NO/c1-4-13(12-8-6-5-7-9-12)14(16)15-10-11(2)3/h5-9,11,13H,4,10H2,1-3H3,(H,15,16)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6696 kcal/mol

Physical Properties
Molecular Weight: 219.328 g/mol	logS: -3.04022	SlogP: 2.9524	Reactive groups: 0

Topological Properties
Globularity: 0.106846	Sterimol/B1: 2.21997	Sterimol/B2: 2.70306	Sterimol/B3: 4.31869
Sterimol/B4: 6.37594	Sterimol/L: 14.5106

Surface and Volume Properties
Accessible surface: 485.933	Positive charged surface: 327.462	Negative charged surface: 158.471	Volume: 245.25
Hydrophobic surface: 396.751	Hydrophilic surface: 89.182

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.