MMsINC Database Search


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MMsINC code: MMs03911231

Type: Neutral
Formula: C₁₉H₂₄N₄O₂

SMILES:

O(C)c1ccccc1N1CCN(CC1)C(=O)C(Nc1ncccc1)C

InChI:

InChI=1/C19H24N4O2/c1-15(21-18-9-5-6-10-20-18)19(24)23-13-11-22(12-14-23)16-7-3-4-8-17(16)25-2/h3-10,15H,11-14H2,1-2H3,(H,20,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.519 kcal/mol

Physical Properties
Molecular Weight: 340.427 g/mol	logS: -2.54922	SlogP: 2.2394	Reactive groups: 0

Topological Properties
Globularity: 0.0870731	Sterimol/B1: 2.35031	Sterimol/B2: 2.87102	Sterimol/B3: 5.00296
Sterimol/B4: 7.3699	Sterimol/L: 17.3894

Surface and Volume Properties
Accessible surface: 619.83	Positive charged surface: 448.717	Negative charged surface: 171.114	Volume: 340
Hydrophobic surface: 517.277	Hydrophilic surface: 102.553

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.