MMsINC Database Search


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MMsINC code: MMs03589160

Type: Neutral
Formula: C₂₁H₂₅N₃O₂

SMILES:

O(C)c1cc(ccc1OC)CNc1ncc(n1C)-c1cc(C)c(cc1)C

InChI:

InChI=1/C21H25N3O2/c1-14-6-8-17(10-15(14)2)18-13-23-21(24(18)3)22-12-16-7-9-19(25-4)20(11-16)26-5/h6-11,13H,12H2,1-5H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0315 kcal/mol

Physical Properties
Molecular Weight: 351.45 g/mol	logS: -5.49299	SlogP: 4.95884	Reactive groups: 0

Topological Properties
Globularity: 0.0554539	Sterimol/B1: 3.2536	Sterimol/B2: 3.36263	Sterimol/B3: 4.78664
Sterimol/B4: 5.78408	Sterimol/L: 20.3057

Surface and Volume Properties
Accessible surface: 665.828	Positive charged surface: 501.377	Negative charged surface: 164.451	Volume: 362.5
Hydrophobic surface: 604.741	Hydrophilic surface: 61.087

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.