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MMsINC code: MMs02859059

Type: Ionized
Formula: C₂₁H₃₅N₄+

SMILES:

[NH+](CCCC(Nc1cc(nc2c1ccc(N(C)C)c2)C)C)(CC)CC

InChI:

InChI=1/C21H34N4/c1-7-25(8-2)13-9-10-16(3)22-20-14-17(4)23-21-15-18(24(5)6)11-12-19(20)21/h11-12,14-16H,7-10,13H2,1-6H3,(H,22,23)/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.23 kcal/mol

Physical Properties
Molecular Weight: 343.539 g/mol	logS: -3.26935	SlogP: 3.11452	Reactive groups: 0

Topological Properties
Globularity: 0.146943	Sterimol/B1: 2.67489	Sterimol/B2: 3.76235	Sterimol/B3: 6.21903
Sterimol/B4: 9.60431	Sterimol/L: 16.0614

Surface and Volume Properties
Accessible surface: 701.672	Positive charged surface: 554.149	Negative charged surface: 142.212	Volume: 389
Hydrophobic surface: 603.357	Hydrophilic surface: 98.315

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

MMs02859058
PUBCHEM-ZINC02031906