MMsINC Database Search


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MMsINC code: MMs02674422

Type: Neutral
Formula: C₁₇H₂₀N₂O

SMILES:

O=C(NC(C)c1ccccc1)NC(C)c1ccccc1

InChI:

InChI=1/C17H20N2O/c1-13(15-9-5-3-6-10-15)18-17(20)19-14(2)16-11-7-4-8-12-16/h3-14H,1-2H3,(H2,18,19,20)/t13-,14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.3927 kcal/mol

Physical Properties
Molecular Weight: 268.36 g/mol	logS: -3.79455	SlogP: 3.999	Reactive groups: 1

Topological Properties
Globularity: 0.0817356	Sterimol/B1: 2.24557	Sterimol/B2: 2.48684	Sterimol/B3: 4.27277
Sterimol/B4: 6.33767	Sterimol/L: 15.5045

Surface and Volume Properties
Accessible surface: 546.097	Positive charged surface: 318.886	Negative charged surface: 227.211	Volume: 281.75
Hydrophobic surface: 461.135	Hydrophilic surface: 84.962

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.