MMsINC Database Search


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MMsINC code: MMs01935387

Type: Ionized
Formula: C₁₆H₁₉N₄O₂+

SMILES:

o1c2c(ncnc2N2CC[NH+](CC2)CCO)c2c1cccc2

InChI:

InChI=1/C16H18N4O2/c21-10-9-19-5-7-20(8-6-19)16-15-14(17-11-18-16)12-3-1-2-4-13(12)22-15/h1-4,11,21H,5-10H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3746 kcal/mol

Physical Properties
Molecular Weight: 299.354 g/mol	logS: -3.60702	SlogP: 0.0732	Reactive groups: 0

Topological Properties
Globularity: 0.0366192	Sterimol/B1: 3.22476	Sterimol/B2: 3.51561	Sterimol/B3: 3.61393
Sterimol/B4: 6.79332	Sterimol/L: 16.6037

Surface and Volume Properties
Accessible surface: 538.552	Positive charged surface: 420.573	Negative charged surface: 111.754	Volume: 287.875
Hydrophobic surface: 394.146	Hydrophilic surface: 144.406

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:

MMs01935386
IBS-ZINC05255237