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MMsINC code: MMs00998544

Type: Ionized
Formula: C₁₇H₂₇N₄O₂+

SMILES:

O=C1Nc2cc(ccc2NC1)C(=O)NCCC[NH+](CCCC)C

InChI:

InChI=1/C17H26N4O2/c1-3-4-9-21(2)10-5-8-18-17(23)13-6-7-14-15(11-13)20-16(22)12-19-14/h6-7,11,19H,3-5,8-10,12H2,1-2H3,(H,18,23)(H,20,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1439 kcal/mol

Physical Properties
Molecular Weight: 319.429 g/mol	logS: -2.79787	SlogP: 0.4853	Reactive groups: 0

Topological Properties
Globularity: 0.0371213	Sterimol/B1: 2.85367	Sterimol/B2: 3.34901	Sterimol/B3: 4.66565
Sterimol/B4: 4.96852	Sterimol/L: 21.4547

Surface and Volume Properties
Accessible surface: 633.323	Positive charged surface: 489.984	Negative charged surface: 143.339	Volume: 330.125
Hydrophobic surface: 425.732	Hydrophilic surface: 207.591

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs00998543
CHEMDIV-ZINC06389361