MMsINC Database Search


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MMsINC code: MMs01942201

Type: Neutral
Formula: C₂₁H₂₅N₃O₃

SMILES:

O(C)c1cc2cc([nH]c2cc1OC)C(=O)Nc1ccc(N(CC)CC)cc1

InChI:

InChI=1/C21H25N3O3/c1-5-24(6-2)16-9-7-15(8-10-16)22-21(25)18-11-14-12-19(26-3)20(27-4)13-17(14)23-18/h7-13,23H,5-6H2,1-4H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.027 kcal/mol

Physical Properties
Molecular Weight: 367.449 g/mol	logS: -4.48028	SlogP: 4.2836	Reactive groups: 0

Topological Properties
Globularity: 0.0138054	Sterimol/B1: 2.34299	Sterimol/B2: 2.65831	Sterimol/B3: 3.29165
Sterimol/B4: 7.34852	Sterimol/L: 19.5684

Surface and Volume Properties
Accessible surface: 664.402	Positive charged surface: 474.698	Negative charged surface: 184.321	Volume: 364.25
Hydrophobic surface: 522.074	Hydrophilic surface: 142.328

Pharmacophoric Properties
Hydrogen bond donors: 2	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.