MMsINC Database Search


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MMsINC code: MMs03774375

Type: Neutral
Formula: C₂₀H₁₈N₄O₃

SMILES:

O=C1N(CCCC)C(=O)c2c1cc(cc2)C(=O)Nc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C20H18N4O3/c1-2-3-10-24-18(26)13-9-8-12(11-14(13)19(24)27)17(25)23-20-21-15-6-4-5-7-16(15)22-20/h4-9,11H,2-3,10H2,1H3,(H2,21,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2713 kcal/mol

Physical Properties
Molecular Weight: 362.389 g/mol	logS: -5.97036	SlogP: 3.2113	Reactive groups: 0

Topological Properties
Globularity: 0.0181842	Sterimol/B1: 2.19501	Sterimol/B2: 3.24314	Sterimol/B3: 4.6404
Sterimol/B4: 5.85812	Sterimol/L: 22.04

Surface and Volume Properties
Accessible surface: 634.824	Positive charged surface: 374.97	Negative charged surface: 259.854	Volume: 336.875
Hydrophobic surface: 438.291	Hydrophilic surface: 196.533

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.