MMsINC Database Search


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MMsINC code: MMs01857431

Type: Neutral
Formula: C₂₀H₁₆N₄O₂

SMILES:

o1nc2c3c(C(=O)c4c(-c13)cccc4)c(NCCCn1ccnc1)cc2

InChI:

InChI=1/C20H16N4O2/c25-19-13-4-1-2-5-14(13)20-18-16(23-26-20)7-6-15(17(18)19)22-8-3-10-24-11-9-21-12-24/h1-2,4-7,9,11-12,22H,3,8,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.082 kcal/mol

Physical Properties
Molecular Weight: 344.374 g/mol	logS: -4.9912	SlogP: 4.0043	Reactive groups: 0

Topological Properties
Globularity: 0.0233692	Sterimol/B1: 3.47053	Sterimol/B2: 3.50323	Sterimol/B3: 3.71292
Sterimol/B4: 8.09472	Sterimol/L: 17.7186

Surface and Volume Properties
Accessible surface: 591.506	Positive charged surface: 375.164	Negative charged surface: 210.807	Volume: 319.75
Hydrophobic surface: 476.141	Hydrophilic surface: 115.365

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.