MMsINC Database Search


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MMsINC code: MMs00734503

Type: Neutral
Formula: C₁₄H₂₁NO

SMILES:

O=C(NC(CC)C)CCCc1ccccc1

InChI:

InChI=1/C14H21NO/c1-3-12(2)15-14(16)11-7-10-13-8-5-4-6-9-13/h4-6,8-9,12H,3,7,10-11H2,1-2H3,(H,15,16)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.2362 kcal/mol

Physical Properties
Molecular Weight: 219.328 g/mol	logS: -2.84581	SlogP: 2.92397	Reactive groups: 0

Topological Properties
Globularity: 0.0545949	Sterimol/B1: 1.99576	Sterimol/B2: 2.78825	Sterimol/B3: 3.72525
Sterimol/B4: 5.73733	Sterimol/L: 15.7386

Surface and Volume Properties
Accessible surface: 501.592	Positive charged surface: 336.564	Negative charged surface: 165.029	Volume: 245.375
Hydrophobic surface: 423.235	Hydrophilic surface: 78.357

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.