MMsINC Database Search


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MMsINC code: MMs02235360

Type: Neutral
Formula: C₂₃H₂₅N₅

SMILES:

n1c(nc2n(ncc2c1Nc1c(cccc1CC)CC)-c1ccccc1)CC

InChI:

InChI=1/C23H25N5/c1-4-16-11-10-12-17(5-2)21(16)27-22-19-15-24-28(18-13-8-7-9-14-18)23(19)26-20(6-3)25-22/h7-15H,4-6H2,1-3H3,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=702.343 kcal/mol

Physical Properties
Molecular Weight: 371.488 g/mol	logS: -6.52985	SlogP: 5.24621	Reactive groups: 0

Topological Properties
Globularity: 0.073445	Sterimol/B1: 2.55512	Sterimol/B2: 2.93131	Sterimol/B3: 4.70112
Sterimol/B4: 9.05897	Sterimol/L: 16.7977

Surface and Volume Properties
Accessible surface: 618.89	Positive charged surface: 384.116	Negative charged surface: 229.069	Volume: 364.25
Hydrophobic surface: 536.298	Hydrophilic surface: 82.592

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.