MMsINC Database Search


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MMsINC code: MMs01325691

Type: Neutral
Formula: C₂₀H₁₈N₄O₂

SMILES:

O=C(NCc1ccc(cc1)CNC(=O)c1cccnc1)c1cccnc1

InChI:

InChI=1/C20H18N4O2/c25-19(17-3-1-9-21-13-17)23-11-15-5-7-16(8-6-15)12-24-20(26)18-4-2-10-22-14-18/h1-10,13-14H,11-12H2,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2325 kcal/mol

Physical Properties
Molecular Weight: 346.39 g/mol	logS: -2.69666	SlogP: 2.8694	Reactive groups: 0

Topological Properties
Globularity: 0.0208778	Sterimol/B1: 3.61473	Sterimol/B2: 3.62052	Sterimol/B3: 4.00433
Sterimol/B4: 4.23437	Sterimol/L: 21.7345

Surface and Volume Properties
Accessible surface: 641.74	Positive charged surface: 421.183	Negative charged surface: 220.558	Volume: 335.25
Hydrophobic surface: 518.128	Hydrophilic surface: 123.612

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

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Ions/Tautomers related molecules: no related molecules available.