MMsINC Database Search


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MMsINC code: MMs01838117

Type: Neutral
Formula: C₁₈H₂₁N₅O₃

SMILES:

O(C)c1cc2c3ncnc(N4CCC(CC4)C(=O)N)c3[nH]c2cc1OC

InChI:

InChI=1/C18H21N5O3/c1-25-13-7-11-12(8-14(13)26-2)22-16-15(11)20-9-21-18(16)23-5-3-10(4-6-23)17(19)24/h7-10,22H,3-6H2,1-2H3,(H2,19,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.202 kcal/mol

Physical Properties
Molecular Weight: 355.398 g/mol	logS: -3.31997	SlogP: 1.83	Reactive groups: 0

Topological Properties
Globularity: 0.0266378	Sterimol/B1: 2.67853	Sterimol/B2: 3.63431	Sterimol/B3: 4.68428
Sterimol/B4: 7.41337	Sterimol/L: 17.4852

Surface and Volume Properties
Accessible surface: 605.504	Positive charged surface: 472.104	Negative charged surface: 127.151	Volume: 327.625
Hydrophobic surface: 400.02	Hydrophilic surface: 205.484

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: no related molecules available.