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MMsINC code: MMs00940783

Type: Ionized
Formula: C₂₁H₂₉N₄O₃+

SMILES:

O1CC[NH+](CC1)CCCN(Cc1cccnc1)C(=O)Nc1cc(OC)ccc1

InChI:

InChI=1/C21H28N4O3/c1-27-20-7-2-6-19(15-20)23-21(26)25(17-18-5-3-8-22-16-18)10-4-9-24-11-13-28-14-12-24/h2-3,5-8,15-16H,4,9-14,17H2,1H3,(H,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6875 kcal/mol

Physical Properties
Molecular Weight: 385.488 g/mol	logS: -2.24909	SlogP: 1.6959	Reactive groups: 0

Topological Properties
Globularity: 0.0649009	Sterimol/B1: 2.79179	Sterimol/B2: 3.1273	Sterimol/B3: 4.77796
Sterimol/B4: 9.92572	Sterimol/L: 19.0865

Surface and Volume Properties
Accessible surface: 700.849	Positive charged surface: 547.38	Negative charged surface: 153.469	Volume: 390.625
Hydrophobic surface: 602.207	Hydrophilic surface: 98.642

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

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Parent related molecule:

MMs00940782
CHEMDIV-ZINC04669250