MMsINC Database Search


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MMsINC code: MMs01194102

Type: Neutral
Formula: C₁₉H₂₆N₄O

SMILES:

O=C(N(Cc1nccn1Cc1ccccc1C)C1CC1)NCCC

InChI:

InChI=1/C19H26N4O/c1-3-10-21-19(24)23(17-8-9-17)14-18-20-11-12-22(18)13-16-7-5-4-6-15(16)2/h4-7,11-12,17H,3,8-10,13-14H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9616 kcal/mol

Physical Properties
Molecular Weight: 326.444 g/mol	logS: -2.91947	SlogP: 3.85662	Reactive groups: 0

Topological Properties
Globularity: 0.165655	Sterimol/B1: 2.48545	Sterimol/B2: 4.09087	Sterimol/B3: 4.91251
Sterimol/B4: 8.52534	Sterimol/L: 15.3611

Surface and Volume Properties
Accessible surface: 606.4	Positive charged surface: 417.446	Negative charged surface: 188.953	Volume: 341.5
Hydrophobic surface: 487.027	Hydrophilic surface: 119.373

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.