MMsINC Database Search


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MMsINC code: MMs00408609

Type: Neutral
Formula: C₂₃H₂₈N₆O

SMILES:

o1c2c(nc1N1CCN(CC1)C=1n3nc(cc3N=C(C)C=1C)C(C)(C)C)cccc2

InChI:

InChI=1/C23H28N6O/c1-15-16(2)24-20-14-19(23(3,4)5)26-29(20)21(15)27-10-12-28(13-11-27)22-25-17-8-6-7-9-18(17)30-22/h6-9,14H,10-13H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=181.074 kcal/mol

Physical Properties
Molecular Weight: 404.518 g/mol	logS: -5.20124	SlogP: 4.4385	Reactive groups: 0

Topological Properties
Globularity: 0.0711713	Sterimol/B1: 2.07773	Sterimol/B2: 3.57773	Sterimol/B3: 3.94106
Sterimol/B4: 10.6177	Sterimol/L: 17.7201

Surface and Volume Properties
Accessible surface: 683.032	Positive charged surface: 460.171	Negative charged surface: 222.861	Volume: 400.125
Hydrophobic surface: 553.674	Hydrophilic surface: 129.358

Pharmacophoric Properties
Hydrogen bond donors: 0	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.