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MMsINC code: MMs01687264

Type: Neutral
Formula: C₂₁H₂₇N₄O₃+

SMILES:

O(C)c1ccc(N2CC[NH+](CC2)CC(=O)NC(=O)NCc2ccccc2)cc1

InChI:

InChI=1/C21H26N4O3/c1-28-19-9-7-18(8-10-19)25-13-11-24(12-14-25)16-20(26)23-21(27)22-15-17-5-3-2-4-6-17/h2-10H,11-16H2,1H3,(H2,22,23,26,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5599 kcal/mol

Physical Properties
Molecular Weight: 383.472 g/mol	logS: -3.55401	SlogP: 0.6925	Reactive groups: 0

Topological Properties
Globularity: 0.0352163	Sterimol/B1: 2.63049	Sterimol/B2: 3.14356	Sterimol/B3: 4.88208
Sterimol/B4: 5.58732	Sterimol/L: 24.1679

Surface and Volume Properties
Accessible surface: 713.57	Positive charged surface: 511.758	Negative charged surface: 201.812	Volume: 384.125
Hydrophobic surface: 566.155	Hydrophilic surface: 147.415

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Ions/Tautomers related molecules

MMs01687265
ENAMINE-ZINC06623637