MMsINC Database Search


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MMsINC code: MMs01660043

Type: Neutral
Formula: C₁₉H₂₄N₄O

SMILES:

O=C(Nc1ccc(cc1C)C)CN1CCN(CC1)c1ncccc1

InChI:

InChI=1/C19H24N4O/c1-15-6-7-17(16(2)13-15)21-19(24)14-22-9-11-23(12-10-22)18-5-3-4-8-20-18/h3-8,13H,9-12,14H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.591 kcal/mol

Physical Properties
Molecular Weight: 324.428 g/mol	logS: -3.04296	SlogP: 2.45914	Reactive groups: 0

Topological Properties
Globularity: 0.0493198	Sterimol/B1: 2.18687	Sterimol/B2: 3.06309	Sterimol/B3: 3.85088
Sterimol/B4: 6.64184	Sterimol/L: 19.0304

Surface and Volume Properties
Accessible surface: 617.401	Positive charged surface: 445.491	Negative charged surface: 171.91	Volume: 331.375
Hydrophobic surface: 565.665	Hydrophilic surface: 51.736

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules

MMs01660044
ENAMINE-ZINC06233539