MMsINC Database Search


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MMsINC code: MMs01749704

Type: Neutral
Formula: C₁₉H₂₂N₄O₂

SMILES:

O(C(=O)C1CCN(CC1)c1ncnc2c3c([nH]c12)cccc3C)CC

InChI:

InChI=1/C19H22N4O2/c1-3-25-19(24)13-7-9-23(10-8-13)18-17-16(20-11-21-18)15-12(2)5-4-6-14(15)22-17/h4-6,11,13,22H,3,7-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.623 kcal/mol

Physical Properties
Molecular Weight: 338.411 g/mol	logS: -4.14995	SlogP: 3.19902	Reactive groups: 0

Topological Properties
Globularity: 0.0260173	Sterimol/B1: 2.51565	Sterimol/B2: 3.44721	Sterimol/B3: 4.00629
Sterimol/B4: 7.50983	Sterimol/L: 18.4959

Surface and Volume Properties
Accessible surface: 602.76	Positive charged surface: 432.045	Negative charged surface: 165.541	Volume: 327.125
Hydrophobic surface: 468.925	Hydrophilic surface: 133.835

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.