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MMsINC code: MMs01381930

Type: Ionized
Formula: C₁₉H₂₇N₆O₂+

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CCC)C[NH2+]Cc1ncccc1)CCCC

InChI:

InChI=1/C19H26N6O2/c1-3-5-11-25-17-16(18(26)23-19(25)27)24(10-4-2)15(22-17)13-20-12-14-8-6-7-9-21-14/h6-9,20H,3-5,10-13H2,1-2H3,(H,23,26,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-29.8287 kcal/mol

Physical Properties
Molecular Weight: 371.465 g/mol	logS: -2.57811	SlogP: 2.2208	Reactive groups: 0

Topological Properties
Globularity: 0.120563	Sterimol/B1: 2.5516	Sterimol/B2: 2.60863	Sterimol/B3: 5.38907
Sterimol/B4: 11.647	Sterimol/L: 16.1653

Surface and Volume Properties
Accessible surface: 681.081	Positive charged surface: 503.193	Negative charged surface: 177.888	Volume: 371
Hydrophobic surface: 490.778	Hydrophilic surface: 190.303

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

search links for this molecule:

Parent related molecule:

MMs01381929
ENAMINE-ZINC03339083