MMsINC Database Search


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MMsINC code: MMs02260818

Type: Neutral
Formula: C₁₁H₁₅NO

SMILES:

O=CNCCc1cc(ccc1C)C

InChI:

InChI=1/C11H15NO/c1-9-3-4-10(2)11(7-9)5-6-12-8-13/h3-4,7-8H,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)=31.9212 kcal/mol

Physical Properties
Molecular Weight: 177.247 g/mol	logS: -2.4366	SlogP: 1.59191	Reactive groups: 0

Topological Properties
Globularity: 0.0894979	Sterimol/B1: 2.43296	Sterimol/B2: 3.16421	Sterimol/B3: 3.53826
Sterimol/B4: 6.6644	Sterimol/L: 12.5629

Surface and Volume Properties
Accessible surface: 407.176	Positive charged surface: 267.569	Negative charged surface: 139.608	Volume: 192.75
Hydrophobic surface: 318.809	Hydrophilic surface: 88.367

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.