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MMsINC code: MMs01920718

Type: Neutral
Formula: C₁₈H₂₁N₃O₂

SMILES:

O=C(NCCCNCc1ccccc1)\C(=N\O)\c1ccccc1

InChI:

InChI=1/C18H21N3O2/c22-18(17(21-23)16-10-5-2-6-11-16)20-13-7-12-19-14-15-8-3-1-4-9-15/h1-6,8-11,19,23H,7,12-14H2,(H,20,22)/b21-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0673 kcal/mol

Physical Properties
Molecular Weight: 311.385 g/mol	logS: -3.41419	SlogP: 2.4274	Reactive groups: 0

Topological Properties
Globularity: 0.0459568	Sterimol/B1: 2.09999	Sterimol/B2: 3.80759	Sterimol/B3: 5.01336
Sterimol/B4: 6.32473	Sterimol/L: 19.4168

Surface and Volume Properties
Accessible surface: 628.183	Positive charged surface: 388.712	Negative charged surface: 239.471	Volume: 318.125
Hydrophobic surface: 493.398	Hydrophilic surface: 134.785

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs01920719
IBS-ZINC05067207