MMsINC Database Search


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MMsINC code: MMs01394325

Type: Neutral
Formula: C₂₄H₂₂N₆O

SMILES:

O=C(N1CCN(CC1)c1ncccn1)c1cn(nc1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C24H22N6O/c31-23(28-14-16-29(17-15-28)24-25-12-7-13-26-24)21-18-30(20-10-5-2-6-11-20)27-22(21)19-8-3-1-4-9-19/h1-13,18H,14-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.077 kcal/mol

Physical Properties
Molecular Weight: 410.481 g/mol	logS: -5.3493	SlogP: 3.2917	Reactive groups: 0

Topological Properties
Globularity: 0.103101	Sterimol/B1: 2.51912	Sterimol/B2: 3.00057	Sterimol/B3: 5.4328
Sterimol/B4: 11.8182	Sterimol/L: 17.1894

Surface and Volume Properties
Accessible surface: 688.987	Positive charged surface: 444.105	Negative charged surface: 244.882	Volume: 395.625
Hydrophobic surface: 609.915	Hydrophilic surface: 79.072

Pharmacophoric Properties
Hydrogen bond donors: 0	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.