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MMsINC code: MMs02258910

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O(C(=O)C=1C=Cn2cc(nc2C=1)-c1ccccc1)C1CCN(CC1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0475 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -3.87893	SlogP: 3.0552	Reactive groups: 0

Topological Properties
Globularity: 0.018138	Sterimol/B1: 3.02707	Sterimol/B2: 3.66829	Sterimol/B3: 3.84269
Sterimol/B4: 4.83735	Sterimol/L: 21.3242

Surface and Volume Properties
Accessible surface: 615.693	Positive charged surface: 413.062	Negative charged surface: 202.631	Volume: 328.625
Hydrophobic surface: 557.781	Hydrophilic surface: 57.912

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02258911
NCID-ZINC01607087