MMsINC Database Search


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MMsINC code: MMs01063120

Type: Neutral
Formula: C₁₉H₂₅N₃O₂

SMILES:

O(CC)c1ccc(NC(=O)N(C(C)C)CCc2ccncc2)cc1

InChI:

InChI=1/C19H25N3O2/c1-4-24-18-7-5-17(6-8-18)21-19(23)22(15(2)3)14-11-16-9-12-20-13-10-16/h5-10,12-13,15H,4,11,14H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7767 kcal/mol

Physical Properties
Molecular Weight: 327.428 g/mol	logS: -2.92544	SlogP: 3.96527	Reactive groups: 0

Topological Properties
Globularity: 0.0307732	Sterimol/B1: 3.47063	Sterimol/B2: 3.56923	Sterimol/B3: 4.67841
Sterimol/B4: 7.16366	Sterimol/L: 18.8594

Surface and Volume Properties
Accessible surface: 626.97	Positive charged surface: 435.188	Negative charged surface: 191.782	Volume: 337.5
Hydrophobic surface: 519.84	Hydrophilic surface: 107.13

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.