MMsINC Database Search


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MMsINC code: MMs02701021

Type: Neutral
Formula: C₁₉H₂₂N₄O₂

SMILES:

O(C(=O)C1CCCN(C1)c1ncnc2c3c([nH]c12)cccc3C)CC

InChI:

InChI=1/C19H22N4O2/c1-3-25-19(24)13-7-5-9-23(10-13)18-17-16(20-11-21-18)15-12(2)6-4-8-14(15)22-17/h4,6,8,11,13,22H,3,5,7,9-10H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6823 kcal/mol

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

Topological Properties
Globularity: 0.0220305	Sterimol/B1: 2.49847	Sterimol/B2: 3.80378	Sterimol/B3: 4.65962
Sterimol/B4: 5.32381	Sterimol/L: 19.2288

Surface and Volume Properties
Accessible surface: 607.396	Positive charged surface: 429.989	Negative charged surface: 171.175	Volume: 329.125
Hydrophobic surface: 474.541	Hydrophilic surface: 132.855

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.