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MMsINC code: MMs03718741

Type: Ionized
Formula: C₂₁H₃₃N₄O+

SMILES:

O=C(N)c1c(-c2ncccc2)c(n(CCC[NH+](C)C)c1C)CCCCC

InChI:

InChI=1/C21H32N4O/c1-5-6-7-12-18-20(17-11-8-9-13-23-17)19(21(22)26)16(2)25(18)15-10-14-24(3)4/h8-9,11,13H,5-7,10,12,14-15H2,1-4H3,(H2,22,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.9939 kcal/mol

Physical Properties
Molecular Weight: 357.522 g/mol	logS: -3.56075	SlogP: 2.49109	Reactive groups: 0

Topological Properties
Globularity: 0.143048	Sterimol/B1: 2.25672	Sterimol/B2: 3.84602	Sterimol/B3: 4.98514
Sterimol/B4: 12.1732	Sterimol/L: 16.5447

Surface and Volume Properties
Accessible surface: 685.299	Positive charged surface: 534.523	Negative charged surface: 150.776	Volume: 388.625
Hydrophobic surface: 510.212	Hydrophilic surface: 175.087

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:

MMs03718740
PUBCHEM-ZINC06417611