MMsINC Database Search


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MMsINC code: MMs01064960

Type: Neutral
Formula: C₁₉H₂₃N₅O₂

SMILES:

O(C)c1cc(OC)ccc1CCNc1ncnc2n3CCCCc3nc12

InChI:

InChI=1/C19H23N5O2/c1-25-14-7-6-13(15(11-14)26-2)8-9-20-18-17-19(22-12-21-18)24-10-4-3-5-16(24)23-17/h6-7,11-12H,3-5,8-10H2,1-2H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3095 kcal/mol

Physical Properties
Molecular Weight: 353.426 g/mol	logS: -3.82303	SlogP: 3.10074	Reactive groups: 0

Topological Properties
Globularity: 0.0625938	Sterimol/B1: 2.27941	Sterimol/B2: 3.95975	Sterimol/B3: 5.12163
Sterimol/B4: 7.25148	Sterimol/L: 20.2537

Surface and Volume Properties
Accessible surface: 653.483	Positive charged surface: 542.236	Negative charged surface: 111.246	Volume: 343.125
Hydrophobic surface: 538.561	Hydrophilic surface: 114.922

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.