MMsINC Database Search


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MMsINC code: MMs02374870

Type: Neutral
Formula: C₁₇H₁₇N₃

SMILES:

n1c(nc2c(cccc2)c1N(C)C)-c1ccc(cc1)C

InChI:

InChI=1/C17H17N3/c1-12-8-10-13(11-9-12)16-18-15-7-5-4-6-14(15)17(19-16)20(2)3/h4-11H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6527 kcal/mol

Physical Properties
Molecular Weight: 263.344 g/mol	logS: -5.53267	SlogP: 3.67122	Reactive groups: 0

Topological Properties
Globularity: 0.042875	Sterimol/B1: 3.57241	Sterimol/B2: 3.57979	Sterimol/B3: 5.17129
Sterimol/B4: 5.38898	Sterimol/L: 14.9514

Surface and Volume Properties
Accessible surface: 515.947	Positive charged surface: 341.795	Negative charged surface: 165.276	Volume: 275.75
Hydrophobic surface: 492.995	Hydrophilic surface: 22.952

Pharmacophoric Properties
Hydrogen bond donors: 0	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.