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MMsINC code: MMs02310911

Type: Neutral
Formula: C₁₃H₂₀N₂O

SMILES:

O=C(C(CCN(C)C)c1ncccc1)CC

InChI:

InChI=1/C13H20N2O/c1-4-13(16)11(8-10-15(2)3)12-7-5-6-9-14-12/h5-7,9,11H,4,8,10H2,1-3H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9878 kcal/mol

Physical Properties
Molecular Weight: 220.316 g/mol	logS: -0.82939	SlogP: 2.096	Reactive groups: 1

Topological Properties
Globularity: 0.109793	Sterimol/B1: 2.24999	Sterimol/B2: 3.21723	Sterimol/B3: 3.49775
Sterimol/B4: 8.39429	Sterimol/L: 13.0056

Surface and Volume Properties
Accessible surface: 475.569	Positive charged surface: 372.944	Negative charged surface: 102.625	Volume: 241
Hydrophobic surface: 425.991	Hydrophilic surface: 49.578

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02310912
NCID-ZINC01675577