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MMsINC code: MMs01661656

Type: Neutral
Formula: C₂₁H₂₇N₄O₃+

SMILES:

O(C)c1ccccc1N1CC[NH+](CC1)CC(=O)NC(=O)NCc1ccccc1

InChI:

InChI=1/C21H26N4O3/c1-28-19-10-6-5-9-18(19)25-13-11-24(12-14-25)16-20(26)23-21(27)22-15-17-7-3-2-4-8-17/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)=95.8885 kcal/mol

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

Topological Properties
Globularity: 0.0483837	Sterimol/B1: 2.05588	Sterimol/B2: 3.84506	Sterimol/B3: 4.52159
Sterimol/B4: 7.58943	Sterimol/L: 21.4462

Surface and Volume Properties
Accessible surface: 696.86	Positive charged surface: 498.65	Negative charged surface: 198.21	Volume: 382.875
Hydrophobic surface: 560.386	Hydrophilic surface: 136.474

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

MMs01661657
ENAMINE-ZINC06320178