MMsINC Database Search


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MMsINC code: MMs01885204

Type: Ionized
Formula: C₁₇H₂₁N₄O+

SMILES:

O=C1N(C=Nc2c1[nH]c1c2cccc1)CC[NH+]1CCCCC1

InChI:

InChI=1/C17H20N4O/c22-17-16-15(13-6-2-3-7-14(13)19-16)18-12-21(17)11-10-20-8-4-1-5-9-20/h2-3,6-7,12,19H,1,4-5,8-11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.7052 kcal/mol

Physical Properties
Molecular Weight: 297.382 g/mol	logS: -3.05221	SlogP: 1.3523	Reactive groups: 0

Topological Properties
Globularity: 0.0419476	Sterimol/B1: 3.18617	Sterimol/B2: 3.23561	Sterimol/B3: 3.51654
Sterimol/B4: 4.78654	Sterimol/L: 18.0785

Surface and Volume Properties
Accessible surface: 551.434	Positive charged surface: 398.326	Negative charged surface: 147.571	Volume: 296.25
Hydrophobic surface: 429.963	Hydrophilic surface: 121.471

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01885203
IBS-ZINC04338060