MMsINC Database Search


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MMsINC code: MMs02696867

Type: Neutral
Formula: C₁₇H₁₉N₃

SMILES:

[nH]1c2c(nc1Nc1cc(ccc1)C(CC)C)cccc2

InChI:

InChI=1/C17H19N3/c1-3-12(2)13-7-6-8-14(11-13)18-17-19-15-9-4-5-10-16(15)20-17/h4-12H,3H2,1-2H3,(H2,18,19,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2273 kcal/mol

Physical Properties
Molecular Weight: 265.36 g/mol	logS: -6.04622	SlogP: 4.82	Reactive groups: 0

Topological Properties
Globularity: 0.0671956	Sterimol/B1: 2.26235	Sterimol/B2: 2.45795	Sterimol/B3: 4.79107
Sterimol/B4: 7.98488	Sterimol/L: 14.5201

Surface and Volume Properties
Accessible surface: 525.708	Positive charged surface: 337.113	Negative charged surface: 188.595	Volume: 276.25
Hydrophobic surface: 416.241	Hydrophilic surface: 109.467

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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: no related molecules available.