MMsINC Database Search


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MMsINC code: MMs00000895

Type: Neutral
Formula: C₁₀H₁₄N₂O₂

SMILES:

OC(=O)C(N)c1ccc(N(C)C)cc1

InChI:

InChI=1/C10H14N2O2/c1-12(2)8-5-3-7(4-6-8)9(11)10(13)14/h3-6,9H,11H2,1-2H3,(H,13,14)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6903 kcal/mol

Physical Properties
Molecular Weight: 194.234 g/mol	logS: -0.97305	SlogP: 0.9325	Reactive groups: 0

Topological Properties
Globularity: 0.0883703	Sterimol/B1: 2.54653	Sterimol/B2: 3.19518	Sterimol/B3: 3.78013
Sterimol/B4: 4.72835	Sterimol/L: 11.7766

Surface and Volume Properties
Accessible surface: 405.11	Positive charged surface: 291.276	Negative charged surface: 113.834	Volume: 194
Hydrophobic surface: 263.447	Hydrophilic surface: 141.663

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs00000896
ACDBLOCKS-ZINC02582481