MMsINC Database Search


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MMsINC code: MMs01255242

Type: Ionized
Formula: C₁₈H₂₅N₄O₂+

SMILES:

O=C1N(N=C(c2c1cccc2)C(=O)N1CC[NH+](CC1)CC)CCC

InChI:

InChI=1/C18H24N4O2/c1-3-9-22-17(23)15-8-6-5-7-14(15)16(19-22)18(24)21-12-10-20(4-2)11-13-21/h5-8H,3-4,9-13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9664 kcal/mol

Physical Properties
Molecular Weight: 329.424 g/mol	logS: -3.03057	SlogP: 0.0035	Reactive groups: 0

Topological Properties
Globularity: 0.124912	Sterimol/B1: 2.39242	Sterimol/B2: 4.06959	Sterimol/B3: 4.70061
Sterimol/B4: 9.83321	Sterimol/L: 15.9754

Surface and Volume Properties
Accessible surface: 603.384	Positive charged surface: 438.007	Negative charged surface: 165.378	Volume: 332.375
Hydrophobic surface: 463.185	Hydrophilic surface: 140.199

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01255241
ENAMINE-ZINC02620842