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MMsINC code: MMs01062087

Type: Ionized
Formula: C₂₁H₃₂N₅O+

SMILES:

O=C(NCCN1CC[NH+](CC1)CC)c1cc2nc(CC)c(nc2cc1)CC

InChI:

InChI=1/C21H31N5O/c1-4-17-18(5-2)24-20-15-16(7-8-19(20)23-17)21(27)22-9-10-26-13-11-25(6-3)12-14-26/h7-8,15H,4-6,9-14H2,1-3H3,(H,22,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2 kcal/mol

Physical Properties
Molecular Weight: 370.521 g/mol	logS: -2.10797	SlogP: 0.70474	Reactive groups: 0

Topological Properties
Globularity: 0.02428	Sterimol/B1: 2.77847	Sterimol/B2: 3.09886	Sterimol/B3: 3.98366
Sterimol/B4: 6.52564	Sterimol/L: 22.6178

Surface and Volume Properties
Accessible surface: 709.604	Positive charged surface: 547.813	Negative charged surface: 161.791	Volume: 388.5
Hydrophobic surface: 542.54	Hydrophilic surface: 167.064

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs01062086
CHEMDIV-ZINC06917916