MMsINC Database Search


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MMsINC code: MMs01254024

Type: Neutral
Formula: C₁₉H₂₂N₄O₂

SMILES:

O=C(NCC(=O)N1CCN(CC1)c1ncccc1)c1ccccc1C

InChI:

InChI=1/C19H22N4O2/c1-15-6-2-3-7-16(15)19(25)21-14-18(24)23-12-10-22(11-13-23)17-8-4-5-9-20-17/h2-9H,10-14H2,1H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.934 kcal/mol

Physical Properties
Molecular Weight: 338.411 g/mol	logS: -2.99522	SlogP: 1.46862	Reactive groups: 0

Topological Properties
Globularity: 0.0363939	Sterimol/B1: 1.969	Sterimol/B2: 3.39106	Sterimol/B3: 3.95012
Sterimol/B4: 6.76586	Sterimol/L: 19.6251

Surface and Volume Properties
Accessible surface: 607.74	Positive charged surface: 419.414	Negative charged surface: 188.326	Volume: 331
Hydrophobic surface: 520.881	Hydrophilic surface: 86.859

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: no related molecules available.