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MMsINC code: MMs02262005

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O1c2c(cccc2)C(=O)C(CN2CCN(CC2)c2ncccc2)=C1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.063 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -3.61914	SlogP: 2.7529	Reactive groups: 1

Topological Properties
Globularity: 0.0903914	Sterimol/B1: 2.13312	Sterimol/B2: 2.74471	Sterimol/B3: 5.05271
Sterimol/B4: 7.4751	Sterimol/L: 17.0958

Surface and Volume Properties
Accessible surface: 579.68	Positive charged surface: 386.265	Negative charged surface: 193.414	Volume: 328.875
Hydrophobic surface: 526.085	Hydrophilic surface: 53.595

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

MMs02262006
NCID-ZINC01611321