MMsINC Database Search


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MMsINC code: MMs00283848

Type: Neutral
Formula: C₂₀H₂₁N₃O₃

SMILES:

OC=1c2c(N(CCCC)C(=O)C=1C(=O)Nc1ccc(N)cc1)cccc2

InChI:

InChI=1/C20H21N3O3/c1-2-3-12-23-16-7-5-4-6-15(16)18(24)17(20(23)26)19(25)22-14-10-8-13(21)9-11-14/h4-11,24H,2-3,12,21H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8643 kcal/mol

Physical Properties
Molecular Weight: 351.406 g/mol	logS: -4.55438	SlogP: 3.3233	Reactive groups: 0

Topological Properties
Globularity: 0.0243609	Sterimol/B1: 2.13353	Sterimol/B2: 2.15686	Sterimol/B3: 4.14905
Sterimol/B4: 9.60904	Sterimol/L: 17.7893

Surface and Volume Properties
Accessible surface: 617.653	Positive charged surface: 390.908	Negative charged surface: 226.745	Volume: 337.75
Hydrophobic surface: 442.552	Hydrophilic surface: 175.101

Pharmacophoric Properties
Hydrogen bond donors: 3	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.