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MMsINC code: MMs01779805

Type: Ionized
Formula: C₂₁H₃₃N₄O₃+

SMILES:

O(C)c1cc2c(n(cc2CCNC(=O)C)CCOCN2CC[NH+](CC2)C)cc1

InChI:

InChI=1/C21H32N4O3/c1-17(26)22-7-6-18-15-25(21-5-4-19(27-3)14-20(18)21)12-13-28-16-24-10-8-23(2)9-11-24/h4-5,14-15H,6-13,16H2,1-3H3,(H,22,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.783 kcal/mol

Physical Properties
Molecular Weight: 389.52 g/mol	logS: -1.6025	SlogP: 0.39927	Reactive groups: 0

Topological Properties
Globularity: 0.0593345	Sterimol/B1: 2.12121	Sterimol/B2: 2.96042	Sterimol/B3: 4.80508
Sterimol/B4: 11.0349	Sterimol/L: 19.2078

Surface and Volume Properties
Accessible surface: 737.679	Positive charged surface: 611.82	Negative charged surface: 121.174	Volume: 402.375
Hydrophobic surface: 601.756	Hydrophilic surface: 135.923

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:

MMs01779804
IBS-ZINC01886204