MMsINC Database Search


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MMsINC code: MMs02405885

Type: Neutral
Formula: C₁₀H₁₄N₂O

SMILES:

O(Cc1ccccc1)C(N(C)C)=N

InChI:

InChI=1/C10H14N2O/c1-12(2)10(11)13-8-9-6-4-3-5-7-9/h3-7,11H,8H2,1-2H3/b11-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.3525 kcal/mol

Physical Properties
Molecular Weight: 178.235 g/mol	logS: -1.7026	SlogP: 1.96597	Reactive groups: 0

Topological Properties
Globularity: 0.11103	Sterimol/B1: 1.307	Sterimol/B2: 3.6133	Sterimol/B3: 3.62451
Sterimol/B4: 6.30869	Sterimol/L: 13.1728

Surface and Volume Properties
Accessible surface: 415.123	Positive charged surface: 303.356	Negative charged surface: 111.768	Volume: 189.625
Hydrophobic surface: 364.951	Hydrophilic surface: 50.172

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.