MMsINC Database Search


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MMsINC code: MMs02242283

Type: Neutral
Formula: C₁₁H₁₂N₂O

SMILES:

O=C1Nc2cc(N(C)C)ccc2C=C1

InChI:

InChI=1/C11H12N2O/c1-13(2)9-5-3-8-4-6-11(14)12-10(8)7-9/h3-7H,1-2H3,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1268 kcal/mol

Physical Properties
Molecular Weight: 188.23 g/mol	logS: -2.1426	SlogP: 1.7179	Reactive groups: 0

Topological Properties
Globularity: 0.0155741	Sterimol/B1: 2.37602	Sterimol/B2: 2.51316	Sterimol/B3: 3.48155
Sterimol/B4: 4.68532	Sterimol/L: 12.2669

Surface and Volume Properties
Accessible surface: 384.951	Positive charged surface: 268.203	Negative charged surface: 116.748	Volume: 189.375
Hydrophobic surface: 310.377	Hydrophilic surface: 74.574

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.