MMsINC Database Search


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MMsINC code: MMs01809120

Type: Neutral
Formula: C₁₉H₂₂N₄O₂

SMILES:

O=C(N1CCN(CC1)CCNC(=O)c1ccncc1)c1ccccc1

InChI:

InChI=1/C19H22N4O2/c24-18(16-6-8-20-9-7-16)21-10-11-22-12-14-23(15-13-22)19(25)17-4-2-1-3-5-17/h1-9H,10-15H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.016 kcal/mol

Physical Properties
Molecular Weight: 338.411 g/mol	logS: -2.15408	SlogP: 1.2694	Reactive groups: 0

Topological Properties
Globularity: 0.0531994	Sterimol/B1: 2.43076	Sterimol/B2: 3.35823	Sterimol/B3: 4.12318
Sterimol/B4: 7.36808	Sterimol/L: 18.3472

Surface and Volume Properties
Accessible surface: 619.707	Positive charged surface: 437.436	Negative charged surface: 182.27	Volume: 332.875
Hydrophobic surface: 524.177	Hydrophilic surface: 95.53

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs01809121
IBS-ZINC02227603