MMsINC Database Search


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MMsINC code: MMs02085560

Type: Neutral
Formula: C₁₇H₂₆N₆O

SMILES:

O(C)c1ccc(cc1Nc1nc(nc(n1)NC(C)C)NC(C)C)C

InChI:

InChI=1/C17H26N6O/c1-10(2)18-15-21-16(19-11(3)4)23-17(22-15)20-13-9-12(5)7-8-14(13)24-6/h7-11H,1-6H3,(H3,18,19,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-15.683 kcal/mol

Physical Properties
Molecular Weight: 330.436 g/mol	logS: -5.3018	SlogP: 3.57282	Reactive groups: 0

Topological Properties
Globularity: 0.101365	Sterimol/B1: 2.55586	Sterimol/B2: 5.77134	Sterimol/B3: 5.93272
Sterimol/B4: 7.77785	Sterimol/L: 14.9302

Surface and Volume Properties
Accessible surface: 613.442	Positive charged surface: 462.278	Negative charged surface: 151.164	Volume: 336.25
Hydrophobic surface: 431.775	Hydrophilic surface: 181.667

Pharmacophoric Properties
Hydrogen bond donors: 3	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.