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MMsINC code: MMs01068276

Type: Neutral
Formula: C₁₈H₂₃N₅O₃

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)NCC(=O)NCCN1CCCC1

InChI:

InChI=1/C18H23N5O3/c24-16(19-7-10-22-8-3-4-9-22)11-20-17(25)12-23-13-21-15-6-2-1-5-14(15)18(23)26/h1-2,5-6,13H,3-4,7-12H2,(H,19,24)(H,20,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.347 kcal/mol

Physical Properties
Molecular Weight: 357.414 g/mol	logS: -2.77715	SlogP: 0.1304	Reactive groups: 0

Topological Properties
Globularity: 0.0241787	Sterimol/B1: 2.29668	Sterimol/B2: 3.415	Sterimol/B3: 3.73867
Sterimol/B4: 5.64545	Sterimol/L: 22.3469

Surface and Volume Properties
Accessible surface: 660.757	Positive charged surface: 476.866	Negative charged surface: 183.892	Volume: 341
Hydrophobic surface: 486.725	Hydrophilic surface: 174.032

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs01068277
CHEMDIV-ZINC06950384