MMsINC Database Search


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MMsINC code: MMs02658102

Type: Neutral
Formula: C₁₁H₁₃NO

SMILES:

O=C1NCCc2c1c(ccc2C)C

InChI:

InChI=1/C11H13NO/c1-7-3-4-8(2)10-9(7)5-6-12-11(10)13/h3-4H,5-6H2,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9335 kcal/mol

Physical Properties
Molecular Weight: 175.231 g/mol	logS: -2.66272	SlogP: 1.58931	Reactive groups: 0

Topological Properties
Globularity: 0.0708461	Sterimol/B1: 2.76783	Sterimol/B2: 3.04473	Sterimol/B3: 3.14538
Sterimol/B4: 6.63178	Sterimol/L: 9.68743

Surface and Volume Properties
Accessible surface: 369.207	Positive charged surface: 252.323	Negative charged surface: 116.884	Volume: 180.125
Hydrophobic surface: 306.227	Hydrophilic surface: 62.98

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

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.