MMsINC Database Search


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MMsINC code: MMs02367820

Type: Neutral
Formula: C₁₁H₁₇N₂O+

SMILES:

O=C(N[N+](Cc1ccccc1)(C)C)C

InChI:

InChI=1/C11H16N2O/c1-10(14)12-13(2,3)9-11-7-5-4-6-8-11/h4-8H,9H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5024 kcal/mol

Physical Properties
Molecular Weight: 193.27 g/mol	logS: -1.4178	SlogP: 1.5805	Reactive groups: 0

Topological Properties
Globularity: 0.105214	Sterimol/B1: 3.12541	Sterimol/B2: 3.45024	Sterimol/B3: 3.61788
Sterimol/B4: 3.61891	Sterimol/L: 13.3571

Surface and Volume Properties
Accessible surface: 402.999	Positive charged surface: 283.039	Negative charged surface: 119.96	Volume: 201.75
Hydrophobic surface: 334.167	Hydrophilic surface: 68.832

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