MMsINC Database Search


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MMsINC code: MMs03300056

Type: Neutral
Formula: C₂₃H₁₈N₄O

SMILES:

O=C(N1N=C(CC1c1[nH]c2c(n1)cccc2)c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H18N4O/c28-23(17-11-5-2-6-12-17)27-21(15-20(26-27)16-9-3-1-4-10-16)22-24-18-13-7-8-14-19(18)25-22/h1-14,21H,15H2,(H,24,25)/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.545 kcal/mol

Physical Properties
Molecular Weight: 366.424 g/mol	logS: -5.78114	SlogP: 4.6499	Reactive groups: 0

Topological Properties
Globularity: 0.0949343	Sterimol/B1: 2.70373	Sterimol/B2: 3.26829	Sterimol/B3: 5.12044
Sterimol/B4: 10.9545	Sterimol/L: 15.5734

Surface and Volume Properties
Accessible surface: 626.153	Positive charged surface: 334.082	Negative charged surface: 292.072	Volume: 354.375
Hydrophobic surface: 559.866	Hydrophilic surface: 66.287

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.