MMsINC Database Search


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MMsINC code: MMs01034304

Type: Neutral
Formula: C₁₉H₂₅N₃O₂

SMILES:

O(CC)c1ccc(cc1)CCNC(=O)Cn1nc2CCCCc2c1

InChI:

InChI=1/C19H25N3O2/c1-2-24-17-9-7-15(8-10-17)11-12-20-19(23)14-22-13-16-5-3-4-6-18(16)21-22/h7-10,13H,2-6,11-12,14H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2243 kcal/mol

Physical Properties
Molecular Weight: 327.428 g/mol	logS: -3.18327	SlogP: 2.78581	Reactive groups: 0

Topological Properties
Globularity: 0.0402573	Sterimol/B1: 2.36981	Sterimol/B2: 3.23873	Sterimol/B3: 4.47235
Sterimol/B4: 6.31806	Sterimol/L: 21.1265

Surface and Volume Properties
Accessible surface: 652.728	Positive charged surface: 482.57	Negative charged surface: 170.158	Volume: 336.5
Hydrophobic surface: 546.524	Hydrophilic surface: 106.204

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.