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MMsINC code: MMs02383223

Type: Ionized
Formula: C₂₂H₂₉N₄O₃+

SMILES:

O(CC)c1ccc(cc1)Cc1nc2cc([N+](=O)[O-])ccc2n1CC[NH+](CC)CC

InChI:

InChI=1/C22H28N4O3/c1-4-24(5-2)13-14-25-21-12-9-18(26(27)28)16-20(21)23-22(25)15-17-7-10-19(11-8-17)29-6-3/h7-12,16H,4-6,13-15H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1603 kcal/mol

Physical Properties
Molecular Weight: 397.499 g/mol	logS: -5.02908	SlogP: 3.12507	Reactive groups: 0

Topological Properties
Globularity: 0.132668	Sterimol/B1: 2.40911	Sterimol/B2: 2.59131	Sterimol/B3: 5.92097
Sterimol/B4: 7.80389	Sterimol/L: 18.6327

Surface and Volume Properties
Accessible surface: 655.556	Positive charged surface: 414.425	Negative charged surface: 241.13	Volume: 402.625
Hydrophobic surface: 477.005	Hydrophilic surface: 178.551

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02383222
NCID-ZINC04215955