MMsINC Database Search


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MMsINC code: MMs00657533

Type: Neutral
Formula: C₂₄H₂₂N₆O

SMILES:

O=C(N1CCN(CC1)c1ncccn1)c1cc(nc2c1cc(cc2)C)-c1ncccc1

InChI:

InChI=1/C24H22N6O/c1-17-6-7-20-18(15-17)19(16-22(28-20)21-5-2-3-8-25-21)23(31)29-11-13-30(14-12-29)24-26-9-4-10-27-24/h2-10,15-16H,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.17 kcal/mol

Physical Properties
Molecular Weight: 410.481 g/mol	logS: -4.96851	SlogP: 3.35762	Reactive groups: 0

Topological Properties
Globularity: 0.122453	Sterimol/B1: 2.25044	Sterimol/B2: 3.55894	Sterimol/B3: 4.9589
Sterimol/B4: 12.2841	Sterimol/L: 16.9161

Surface and Volume Properties
Accessible surface: 685.548	Positive charged surface: 489.631	Negative charged surface: 192.191	Volume: 391.875
Hydrophobic surface: 597.447	Hydrophilic surface: 88.101

Pharmacophoric Properties
Hydrogen bond donors: 0	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.