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MMsINC code: MMs02865473

Type: Ionized
Formula: C₁₈H₂₁N₄O₂+

SMILES:

O(CC(C)C)c1cccc(-c2[nH]c3cc(ccc3n2)C(=[NH2+])N)c1O

InChI:

InChI=1/C18H20N4O2/c1-10(2)9-24-15-5-3-4-12(16(15)23)18-21-13-7-6-11(17(19)20)8-14(13)22-18/h3-8,10,23H,9H2,1-2H3,(H3,19,20)(H,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0038 kcal/mol

Physical Properties
Molecular Weight: 325.392 g/mol	logS: -5.33791	SlogP: 1.4347	Reactive groups: 0

Topological Properties
Globularity: 0.0155315	Sterimol/B1: 2.38564	Sterimol/B2: 2.47714	Sterimol/B3: 3.53879
Sterimol/B4: 7.5118	Sterimol/L: 19.6078

Surface and Volume Properties
Accessible surface: 597.424	Positive charged surface: 417.752	Negative charged surface: 179.672	Volume: 319.625
Hydrophobic surface: 379.869	Hydrophilic surface: 217.555

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 2
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:

MMs02865472
PUBCHEM-ZINC02047593