MMsINC Database Search


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MMsINC code: MMs03964513

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O(C)c1cc2cc([nH]c2cc1)C(=O)N1CCN(CC1)c1ccccc1

InChI:

InChI=1/C20H21N3O2/c1-25-17-7-8-18-15(13-17)14-19(21-18)20(24)23-11-9-22(10-12-23)16-5-3-2-4-6-16/h2-8,13-14,21H,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.459 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -3.78881	SlogP: 3.1389	Reactive groups: 0

Topological Properties
Globularity: 0.0432129	Sterimol/B1: 2.6975	Sterimol/B2: 3.65952	Sterimol/B3: 4.11155
Sterimol/B4: 6.57403	Sterimol/L: 19.0891

Surface and Volume Properties
Accessible surface: 594.738	Positive charged surface: 390.818	Negative charged surface: 198.532	Volume: 326.5
Hydrophobic surface: 524.267	Hydrophilic surface: 70.471

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.