MMsINC Database Search


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MMsINC code: MMs02262501

Type: Neutral
Formula: C₁₂H₁₅NO

SMILES:

O=C1NCC(CC1)Cc1ccccc1

InChI:

InChI=1/C12H15NO/c14-12-7-6-11(9-13-12)8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,13,14)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.9929 kcal/mol

Physical Properties
Molecular Weight: 189.258 g/mol	logS: -1.90134	SlogP: 1.75527	Reactive groups: 0

Topological Properties
Globularity: 0.128068	Sterimol/B1: 2.56148	Sterimol/B2: 3.51933	Sterimol/B3: 4.04206
Sterimol/B4: 4.05088	Sterimol/L: 12.345

Surface and Volume Properties
Accessible surface: 399.495	Positive charged surface: 258.381	Negative charged surface: 141.114	Volume: 197.125
Hydrophobic surface: 323.868	Hydrophilic surface: 75.627

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.