MMsINC Database Search


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MMsINC code: MMs03242846

Type: Neutral
Formula: C₁₄H₁₇NO

SMILES:

O=C1C2N(c3c(cc(cc3)C)C2CCC1)C

InChI:

InChI=1/C14H17NO/c1-9-6-7-12-11(8-9)10-4-3-5-13(16)14(10)15(12)2/h6-8,10,14H,3-5H2,1-2H3/t10-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.662 kcal/mol

Physical Properties
Molecular Weight: 215.296 g/mol	logS: -2.61029	SlogP: 2.65002	Reactive groups: 0

Topological Properties
Globularity: 0.0607874	Sterimol/B1: 2.72984	Sterimol/B2: 2.76472	Sterimol/B3: 3.10094
Sterimol/B4: 6.53557	Sterimol/L: 12.5993

Surface and Volume Properties
Accessible surface: 427.546	Positive charged surface: 294.983	Negative charged surface: 132.562	Volume: 222
Hydrophobic surface: 387.052	Hydrophilic surface: 40.494

Pharmacophoric Properties
Hydrogen bond donors: 0	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.