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MMsINC code: MMs00767189

Type: Ionized
Formula: C₂₀H₂₃N₄O₃+

SMILES:

O=C1N(CC[NH+]2CCN(CC2)CC(=O)N)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C20H22N4O3/c21-17(25)13-23-9-7-22(8-10-23)11-12-24-19(26)15-5-1-3-14-4-2-6-16(18(14)15)20(24)27/h1-6H,7-13H2,(H2,21,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7156 kcal/mol

Physical Properties
Molecular Weight: 367.429 g/mol	logS: -4.0114	SlogP: -0.8784	Reactive groups: 0

Topological Properties
Globularity: 0.0288878	Sterimol/B1: 2.62869	Sterimol/B2: 3.03634	Sterimol/B3: 3.64227
Sterimol/B4: 7.26137	Sterimol/L: 19.4082

Surface and Volume Properties
Accessible surface: 623.567	Positive charged surface: 423.875	Negative charged surface: 188.621	Volume: 350.625
Hydrophobic surface: 429.741	Hydrophilic surface: 193.826

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:

MMs00767188
CHEMBRIDGE-ZINC04276225