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MMsINC code: MMs01930807

Type: Ionized
Formula: C₂₁H₃₁N₄O+

SMILES:

O=C(Nc1cc2nc3n(CC[NH+](C3)C3CCCCC3)c2cc1)CC(C)C

InChI:

InChI=1/C21H30N4O/c1-15(2)12-21(26)22-16-8-9-19-18(13-16)23-20-14-24(10-11-25(19)20)17-6-4-3-5-7-17/h8-9,13,15,17H,3-7,10-12,14H2,1-2H3,(H,22,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6607 kcal/mol

Physical Properties
Molecular Weight: 355.506 g/mol	logS: -4.43911	SlogP: 3.2849	Reactive groups: 0

Topological Properties
Globularity: 0.0303765	Sterimol/B1: 2.46198	Sterimol/B2: 2.46779	Sterimol/B3: 5.0225
Sterimol/B4: 6.80074	Sterimol/L: 21.199

Surface and Volume Properties
Accessible surface: 655.505	Positive charged surface: 497.364	Negative charged surface: 158.141	Volume: 372.375
Hydrophobic surface: 537.755	Hydrophilic surface: 117.75

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01930806
IBS-ZINC05207951