MMsINC Database Search


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MMsINC code: MMs00262616

Type: Neutral
Formula: C₁₄H₂₁NO

SMILES:

O=C(NC(C)c1ccccc1)C(CCC)C

InChI:

InChI=1/C14H21NO/c1-4-8-11(2)14(16)15-12(3)13-9-6-5-7-10-13/h5-7,9-12H,4,8H2,1-3H3,(H,15,16)/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.561 kcal/mol

Physical Properties
Molecular Weight: 219.328 g/mol	logS: -3.29956	SlogP: 3.3955	Reactive groups: 0

Topological Properties
Globularity: 0.0908913	Sterimol/B1: 2.5944	Sterimol/B2: 3.53844	Sterimol/B3: 4.37805
Sterimol/B4: 4.61081	Sterimol/L: 15.5789

Surface and Volume Properties
Accessible surface: 486.273	Positive charged surface: 315.915	Negative charged surface: 170.358	Volume: 246.125
Hydrophobic surface: 394.748	Hydrophilic surface: 91.525

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.