MMsINC Database Search


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MMsINC code: MMs01735959

Type: Neutral
Formula: C₁₈H₂₁N₅O₂

SMILES:

O1C(CN(CC1C)c1ncnc2n(ncc12)-c1ccc(OC)cc1)C

InChI:

InChI=1/C18H21N5O2/c1-12-9-22(10-13(2)25-12)17-16-8-21-23(18(16)20-11-19-17)14-4-6-15(24-3)7-5-14/h4-8,11-13H,9-10H2,1-3H3/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.515 kcal/mol

Physical Properties
Molecular Weight: 339.399 g/mol	logS: -4.28778	SlogP: 2.4377	Reactive groups: 0

Topological Properties
Globularity: 0.0559094	Sterimol/B1: 2.16324	Sterimol/B2: 4.43926	Sterimol/B3: 5.16071
Sterimol/B4: 5.65184	Sterimol/L: 18.3122

Surface and Volume Properties
Accessible surface: 587.895	Positive charged surface: 436.078	Negative charged surface: 147.817	Volume: 325.625
Hydrophobic surface: 455.278	Hydrophilic surface: 132.617

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.