MMsINC Database Search


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MMsINC code: MMs00423002

Type: Neutral
Formula: C₁₈H₂₃N₅O₂

SMILES:

O=C1N(CCC1)CCCNC(=O)c1nnn(c1)C(C)c1ccccc1

InChI:

InChI=1/C18H23N5O2/c1-14(15-7-3-2-4-8-15)23-13-16(20-21-23)18(25)19-10-6-12-22-11-5-9-17(22)24/h2-4,7-8,13-14H,5-6,9-12H2,1H3,(H,19,25)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6185 kcal/mol

Physical Properties
Molecular Weight: 341.415 g/mol	logS: -2.13023	SlogP: 1.7252	Reactive groups: 0

Topological Properties
Globularity: 0.0479267	Sterimol/B1: 2.37458	Sterimol/B2: 3.73157	Sterimol/B3: 3.99976
Sterimol/B4: 7.06959	Sterimol/L: 19.3948

Surface and Volume Properties
Accessible surface: 645.895	Positive charged surface: 412.114	Negative charged surface: 233.78	Volume: 333.625
Hydrophobic surface: 483.111	Hydrophilic surface: 162.784

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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: no related molecules available.