MMsINC Database Search


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MMsINC code: MMs00851155

Type: Neutral
Formula: C₁₉H₂₃N₅

SMILES:

n1cnc2n(ncc2c1NC1CCCCC1)-c1ccc(cc1C)C

InChI:

InChI=1/C19H23N5/c1-13-8-9-17(14(2)10-13)24-19-16(11-22-24)18(20-12-21-19)23-15-6-4-3-5-7-15/h8-12,15H,3-7H2,1-2H3,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8758 kcal/mol

Physical Properties
Molecular Weight: 321.428 g/mol	logS: -5.26608	SlogP: 4.17694	Reactive groups: 0

Topological Properties
Globularity: 0.0294663	Sterimol/B1: 3.1404	Sterimol/B2: 3.16306	Sterimol/B3: 3.33065
Sterimol/B4: 5.52348	Sterimol/L: 18.8075

Surface and Volume Properties
Accessible surface: 597.805	Positive charged surface: 435.902	Negative charged surface: 157.549	Volume: 327.625
Hydrophobic surface: 530.784	Hydrophilic surface: 67.021

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

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Ions/Tautomers related molecules

MMs00851156
CHEMDIV-ZINC00425613