MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03725631

Type: Neutral
Formula: C₂₀H₁₈N₄O₃

SMILES:

O=C1N=C2C(C=CC=C2)=C1c1[nH]c2c(cccc2)c1NOCC(=O)N(C)C

InChI:

InChI=1/C20H18N4O3/c1-24(2)16(25)11-27-23-18-13-8-4-6-10-15(13)21-19(18)17-12-7-3-5-9-14(12)22-20(17)26/h3-10,21,23H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.068 kcal/mol

Physical Properties
Molecular Weight: 362.389 g/mol	logS: -4.38504	SlogP: 2.4604	Reactive groups: 0

Topological Properties
Globularity: 0.0996167	Sterimol/B1: 3.12121	Sterimol/B2: 4.50803	Sterimol/B3: 5.86322
Sterimol/B4: 8.32652	Sterimol/L: 14.9954

Surface and Volume Properties
Accessible surface: 629.535	Positive charged surface: 404.041	Negative charged surface: 220.624	Volume: 340.625
Hydrophobic surface: 494.538	Hydrophilic surface: 134.997

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.