MMsINC Database Search


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MMsINC code: MMs01201360

Type: Neutral
Formula: C₁₁H₁₂N₂O

SMILES:

o1cc(cc1)C1NCCn2c1ccc2

InChI:

InChI=1/C11H12N2O/c1-2-10-11(9-3-7-14-8-9)12-4-6-13(10)5-1/h1-3,5,7-8,11-12H,4,6H2/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.9032 kcal/mol

Physical Properties
Molecular Weight: 188.23 g/mol	logS: -1.13092	SlogP: 2.1356	Reactive groups: 0

Topological Properties
Globularity: 0.148657	Sterimol/B1: 2.5586	Sterimol/B2: 3.17941	Sterimol/B3: 3.58601
Sterimol/B4: 6.99252	Sterimol/L: 11.3422

Surface and Volume Properties
Accessible surface: 381.983	Positive charged surface: 237.173	Negative charged surface: 144.811	Volume: 188.625
Hydrophobic surface: 324.892	Hydrophilic surface: 57.091

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

MMs01201361
COMGENEX-ZINC06765842