MMsINC Database Search


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MMsINC code: MMs01863394

Type: Neutral
Formula: C₁₈H₂₁N₅O₃

SMILES:

O(C)c1cc2[nH]c3c(ncnc3N3CCN(CC3)C(OCC)=O)c2cc1

InChI:

InChI=1/C18H21N5O3/c1-3-26-18(24)23-8-6-22(7-9-23)17-16-15(19-11-20-17)13-5-4-12(25-2)10-14(13)21-16/h4-5,10-11,21H,3,6-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3353 kcal/mol

Physical Properties
Molecular Weight: 355.398 g/mol	logS: -3.30162	SlogP: 2.3982	Reactive groups: 0

Topological Properties
Globularity: 0.0355993	Sterimol/B1: 2.13368	Sterimol/B2: 2.32089	Sterimol/B3: 4.71018
Sterimol/B4: 9.04792	Sterimol/L: 18.3537

Surface and Volume Properties
Accessible surface: 618.665	Positive charged surface: 472.812	Negative charged surface: 140.273	Volume: 332.25
Hydrophobic surface: 462.661	Hydrophilic surface: 156.004

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.