MMsINC Database Search


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MMsINC code: MMs00047183

Type: Neutral
Formula: C₁₉H₂₆N₄

SMILES:

n1ccccc1NC(CN1CCN(CC1)Cc1ccccc1)C

InChI:

InChI=1/C19H26N4/c1-17(21-19-9-5-6-10-20-19)15-22-11-13-23(14-12-22)16-18-7-3-2-4-8-18/h2-10,17H,11-16H2,1H3,(H,20,21)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5999 kcal/mol

Physical Properties
Molecular Weight: 310.445 g/mol	logS: -2.27419	SlogP: 2.9662	Reactive groups: 0

Topological Properties
Globularity: 0.120865	Sterimol/B1: 2.43864	Sterimol/B2: 3.06178	Sterimol/B3: 5.67923
Sterimol/B4: 7.49932	Sterimol/L: 15.0923

Surface and Volume Properties
Accessible surface: 599.319	Positive charged surface: 434.614	Negative charged surface: 164.705	Volume: 329.625
Hydrophobic surface: 537.964	Hydrophilic surface: 61.355

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00047186
APOLLO-ZINC00163481