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MMsINC code: MMs01805135

Type: Ionized
Formula: C₂₃H₃₅N₄O₂+

SMILES:

O(CC)c1cc2c3N=CN(CCC[NH+](CCCC)CCCC)C(=O)c3[nH]c2cc1

InChI:

InChI=1/C23H34N4O2/c1-4-7-12-26(13-8-5-2)14-9-15-27-17-24-21-19-16-18(29-6-3)10-11-20(19)25-22(21)23(27)28/h10-11,16-17,25H,4-9,12-15H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.8325 kcal/mol

Physical Properties
Molecular Weight: 399.559 g/mol	logS: -4.96582	SlogP: 3.5574	Reactive groups: 0

Topological Properties
Globularity: 0.0501337	Sterimol/B1: 2.23028	Sterimol/B2: 2.50788	Sterimol/B3: 5.8731
Sterimol/B4: 10.8538	Sterimol/L: 21.8633

Surface and Volume Properties
Accessible surface: 784.47	Positive charged surface: 582.961	Negative charged surface: 196.644	Volume: 423.375
Hydrophobic surface: 600.844	Hydrophilic surface: 183.626

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01805134
IBS-ZINC02214568