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CHEMDIV-ZINC02912540

MMsINC code: MMs00889609

Type: Ionized
Formula: C₂₁H₃₁N₄O₂+

SMILES:

o1c2c(nc1N1CC(CCC1)C(=O)NCCC[NH+]1CCCCC1)cccc2

InChI:

InChI=1/C21H30N4O2/c26-20(22-11-7-14-24-12-4-1-5-13-24)17-8-6-15-25(16-17)21-23-18-9-2-3-10-19(18)27-21/h2-3,9-10,17H,1,4-8,11-16H2,(H,22,26)/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.4631 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 371.505 g/mol	logS: -3.85489	SlogP: 1.6193	Reactive groups: 0

Topological Properties
Globularity: 0.0359296	Sterimol/B1: 3.31267	Sterimol/B2: 3.32875	Sterimol/B3: 3.83896
Sterimol/B4: 8.97993	Sterimol/L: 19.7244

Surface and Volume Properties
Accessible surface: 701.075	Positive charged surface: 547.26	Negative charged surface: 153.814	Volume: 380.25
Hydrophobic surface: 591.844	Hydrophilic surface: 109.231

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs00889608
CHEMDIV-ZINC02912540