MMsINC Database Search


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MMsINC code: MMs02878824

Type: Neutral
Formula: C₁₁H₁₄N₂O

SMILES:

O=C(Nc1cc(ccc1)C)NCC=C

InChI:

InChI=1/C11H14N2O/c1-3-7-12-11(14)13-10-6-4-5-9(2)8-10/h3-6,8H,1,7H2,2H3,(H2,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.4247 kcal/mol

Physical Properties
Molecular Weight: 190.246 g/mol	logS: -2.39834	SlogP: 2.30252	Reactive groups: 0

Topological Properties
Globularity: 0.0234588	Sterimol/B1: 2.08082	Sterimol/B2: 2.42994	Sterimol/B3: 3.23175
Sterimol/B4: 6.57685	Sterimol/L: 14.5035

Surface and Volume Properties
Accessible surface: 436.234	Positive charged surface: 274.648	Negative charged surface: 161.586	Volume: 198.5
Hydrophobic surface: 306.973	Hydrophilic surface: 129.261

Pharmacophoric Properties
Hydrogen bond donors: 2	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.