MMsINC Database Search


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MMsINC code: MMs01185930

Type: Neutral
Formula: C₁₉H₂₈N₄O₂

SMILES:

O(CCN(Cc1nccn1Cc1cc(ccc1C)C)C(=O)NCC)C

InChI:

InChI=1/C19H28N4O2/c1-5-20-19(24)23(10-11-25-4)14-18-21-8-9-22(18)13-17-12-15(2)6-7-16(17)3/h6-9,12H,5,10-11,13-14H2,1-4H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4185 kcal/mol

Physical Properties
Molecular Weight: 344.459 g/mol	logS: -2.78188	SlogP: 3.25894	Reactive groups: 0

Topological Properties
Globularity: 0.223129	Sterimol/B1: 2.58877	Sterimol/B2: 4.41694	Sterimol/B3: 6.41998
Sterimol/B4: 8.12303	Sterimol/L: 14.7671

Surface and Volume Properties
Accessible surface: 617.566	Positive charged surface: 465.778	Negative charged surface: 151.788	Volume: 357.25
Hydrophobic surface: 533.86	Hydrophilic surface: 83.706

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.