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MMsINC code: MMs00847651

Type: Ionized
Formula: C₂₀H₂₉N₄O+

SMILES:

O=C(Nc1ccc(cc1)CC)N(C(C)c1cccnc1)CC[NH+](C)C

InChI:

InChI=1/C20H28N4O/c1-5-17-8-10-19(11-9-17)22-20(25)24(14-13-23(3)4)16(2)18-7-6-12-21-15-18/h6-12,15-16H,5,13-14H2,1-4H3,(H,22,25)/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9602 kcal/mol

Physical Properties
Molecular Weight: 341.479 g/mol	logS: -3.02181	SlogP: 2.47907	Reactive groups: 0

Topological Properties
Globularity: 0.113223	Sterimol/B1: 3.99284	Sterimol/B2: 4.3498	Sterimol/B3: 4.86517
Sterimol/B4: 6.46277	Sterimol/L: 18.2017

Surface and Volume Properties
Accessible surface: 655.273	Positive charged surface: 485.955	Negative charged surface: 169.318	Volume: 368.125
Hydrophobic surface: 517.225	Hydrophilic surface: 138.048

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs00847650
CHEMDIV-ZINC00262133