MMsINC Database Search


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MMsINC code: MMs00304082

Type: Ionized
Formula: C₁₈H₂₇N₄O₂+

SMILES:

O=C1N(N=C(c2c1cccc2)CC(=O)NCC[NH+](CC)CC)CC

InChI:

InChI=1/C18H26N4O2/c1-4-21(5-2)12-11-19-17(23)13-16-14-9-7-8-10-15(14)18(24)22(6-3)20-16/h7-10H,4-6,11-13H2,1-3H3,(H,19,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0255 kcal/mol

Physical Properties
Molecular Weight: 331.44 g/mol	logS: -2.99508	SlogP: 0.2974	Reactive groups: 0

Topological Properties
Globularity: 0.0461189	Sterimol/B1: 2.47987	Sterimol/B2: 2.5256	Sterimol/B3: 4.57071
Sterimol/B4: 8.32545	Sterimol/L: 17.4298

Surface and Volume Properties
Accessible surface: 614.044	Positive charged surface: 433.406	Negative charged surface: 180.638	Volume: 344.625
Hydrophobic surface: 460.617	Hydrophilic surface: 153.427

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Parent related molecule:

MMs00304081
ASINEX-ZINC04109133