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MMsINC code: MMs00530611

Type: Ionized
Formula: C₁₈H₂₅N₄O₃+

SMILES:

O=C1N(CCc2ccccc2)C(=O)CC1N1CC[NH+](CC1)CC(=O)N

InChI:

InChI=1/C18H24N4O3/c19-16(23)13-20-8-10-21(11-9-20)15-12-17(24)22(18(15)25)7-6-14-4-2-1-3-5-14/h1-5,15H,6-13H2,(H2,19,23)/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4586 kcal/mol

Physical Properties
Molecular Weight: 345.423 g/mol	logS: -2.10335	SlogP: -1.95763	Reactive groups: 0

Topological Properties
Globularity: 0.100186	Sterimol/B1: 3.46607	Sterimol/B2: 3.81138	Sterimol/B3: 4.13091
Sterimol/B4: 8.32066	Sterimol/L: 15.7908

Surface and Volume Properties
Accessible surface: 608.475	Positive charged surface: 420.77	Negative charged surface: 187.706	Volume: 338.75
Hydrophobic surface: 410.426	Hydrophilic surface: 198.049

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs00530610
CHEMBLOCK-ZINC02214840