MMsINC Database Search


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MMsINC code: MMs01961713

Type: Neutral
Formula: C₁₇H₂₁N₅

SMILES:

n1cnc2n(c(C)c(c2c1NCCCC)C)-c1cccnc1

InChI:

InChI=1/C17H21N5/c1-4-5-9-19-16-15-12(2)13(3)22(17(15)21-11-20-16)14-7-6-8-18-10-14/h6-8,10-11H,4-5,9H2,1-3H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3001 kcal/mol

Physical Properties
Molecular Weight: 295.39 g/mol	logS: -3.90021	SlogP: 3.64434	Reactive groups: 0

Topological Properties
Globularity: 0.0311943	Sterimol/B1: 3.15961	Sterimol/B2: 3.52752	Sterimol/B3: 4.61645
Sterimol/B4: 5.62966	Sterimol/L: 18.5487

Surface and Volume Properties
Accessible surface: 575.215	Positive charged surface: 424.32	Negative charged surface: 144.637	Volume: 302.875
Hydrophobic surface: 469.57	Hydrophilic surface: 105.645

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.