MMsINC Database Search


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MMsINC code: MMs01829004

Type: Neutral
Formula: C₁₉H₂₂N₄O₃

SMILES:

O(C)c1cc2c3ncnc(N4CCC(CC4)C(OCC)=O)c3[nH]c2cc1

InChI:

InChI=1/C19H22N4O3/c1-3-26-19(24)12-6-8-23(9-7-12)18-17-16(20-11-21-18)14-10-13(25-2)4-5-15(14)22-17/h4-5,10-12,22H,3,6-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2836 kcal/mol

Physical Properties
Molecular Weight: 354.41 g/mol	logS: -3.72641	SlogP: 2.8992	Reactive groups: 0

Topological Properties
Globularity: 0.0216861	Sterimol/B1: 2.25682	Sterimol/B2: 2.51917	Sterimol/B3: 3.88791
Sterimol/B4: 8.96275	Sterimol/L: 19.8951

Surface and Volume Properties
Accessible surface: 622.937	Positive charged surface: 466.527	Negative charged surface: 150.675	Volume: 335
Hydrophobic surface: 468.536	Hydrophilic surface: 154.401

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.