MMsINC Database Search


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MMsINC code: MMs00489310

Type: Neutral
Formula: C₁₇H₂₁N₃O

SMILES:

ON=C(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1

InChI:

InChI=1/C17H21N3O/c1-19(2)15-9-5-13(6-10-15)17(18-21)14-7-11-16(12-8-14)20(3)4/h5-12,21H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.821 kcal/mol

Physical Properties
Molecular Weight: 283.375 g/mol	logS: -3.12773	SlogP: 3.0452	Reactive groups: 0

Topological Properties
Globularity: 0.0348417	Sterimol/B1: 2.90216	Sterimol/B2: 3.41505	Sterimol/B3: 4.34646
Sterimol/B4: 6.35663	Sterimol/L: 16.588

Surface and Volume Properties
Accessible surface: 552.636	Positive charged surface: 429.165	Negative charged surface: 123.471	Volume: 294.5
Hydrophobic surface: 486.719	Hydrophilic surface: 65.917

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.