MMsINC Database Search


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MMsINC code: MMs00310280

Type: Neutral
Formula: C₁₄H₁₉NO

SMILES:

O=C1NC(Cc2c1cccc2)(CCCC)C

InChI:

InChI=1/C14H19NO/c1-3-4-9-14(2)10-11-7-5-6-8-12(11)13(16)15-14/h5-8H,3-4,9-10H2,1-2H3,(H,15,16)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6132 kcal/mol

Physical Properties
Molecular Weight: 217.312 g/mol	logS: -3.60151	SlogP: 2.92137	Reactive groups: 0

Topological Properties
Globularity: 0.206241	Sterimol/B1: 2.39806	Sterimol/B2: 3.44275	Sterimol/B3: 4.9247
Sterimol/B4: 6.47782	Sterimol/L: 12.4361

Surface and Volume Properties
Accessible surface: 445.79	Positive charged surface: 290.684	Negative charged surface: 155.106	Volume: 231.75
Hydrophobic surface: 350.061	Hydrophilic surface: 95.729

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.