MMsINC Database Search


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MMsINC code: MMs01172486

Type: Ionized
Formula: C₁₅H₂₃N₄O+

SMILES:

O=C1N(C)C(=Nc2c1cccc2)C(NCC[NH+](C)C)C

InChI:

InChI=1/C15H22N4O/c1-11(16-9-10-18(2)3)14-17-13-8-6-5-7-12(13)15(20)19(14)4/h5-8,11,16H,9-10H2,1-4H3/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4626 kcal/mol

Physical Properties
Molecular Weight: 275.376 g/mol	logS: -2.05311	SlogP: -0.0752	Reactive groups: 0

Topological Properties
Globularity: 0.209201	Sterimol/B1: 2.19042	Sterimol/B2: 2.3142	Sterimol/B3: 6.15349
Sterimol/B4: 8.33402	Sterimol/L: 13.0441

Surface and Volume Properties
Accessible surface: 547.218	Positive charged surface: 425.631	Negative charged surface: 121.588	Volume: 291.25
Hydrophobic surface: 417.554	Hydrophilic surface: 129.664

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01172485
COMGENEX-ZINC04979359