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MMsINC code: MMs01913189

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O(C)c1cccc(-c2nc(NC3CCCC3)c3c(n2)cccc3)c1O

InChI:

InChI=1/C20H21N3O2/c1-25-17-12-6-10-15(18(17)24)20-22-16-11-5-4-9-14(16)19(23-20)21-13-7-2-3-8-13/h4-6,9-13,24H,2-3,7-8H2,1H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0902 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -5.57215	SlogP: 4.3655	Reactive groups: 0

Topological Properties
Globularity: 0.037721	Sterimol/B1: 3.26828	Sterimol/B2: 3.7089	Sterimol/B3: 4.20917
Sterimol/B4: 8.34456	Sterimol/L: 16.6595

Surface and Volume Properties
Accessible surface: 597.296	Positive charged surface: 404.576	Negative charged surface: 181.649	Volume: 328.625
Hydrophobic surface: 524.378	Hydrophilic surface: 72.918

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.