MMsINC Database Search


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MMsINC code: MMs01064953

Type: Neutral
Formula: C₁₈H₂₁N₅O₂

SMILES:

O(C)c1ccc(OC)cc1CNc1ncnc2n3CCCCc3nc12

InChI:

InChI=1/C18H21N5O2/c1-24-13-6-7-14(25-2)12(9-13)10-19-17-16-18(21-11-20-17)23-8-4-3-5-15(23)22-16/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6199 kcal/mol

Physical Properties
Molecular Weight: 339.399 g/mol	logS: -3.76156	SlogP: 3.32467	Reactive groups: 0

Topological Properties
Globularity: 0.120849	Sterimol/B1: 2.30237	Sterimol/B2: 2.4828	Sterimol/B3: 6.62131
Sterimol/B4: 7.47816	Sterimol/L: 17.5707

Surface and Volume Properties
Accessible surface: 617.265	Positive charged surface: 515.67	Negative charged surface: 101.595	Volume: 325.5
Hydrophobic surface: 508.642	Hydrophilic surface: 108.623

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.