MMsINC Database Search


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MMsINC code: MMs01121679

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

O1c2cc(ccc2OC1)-c1nc2n(c1NC1CCCCC1)C(=CC=C2)C

InChI:

InChI=1/C21H23N3O2/c1-14-6-5-9-19-23-20(15-10-11-17-18(12-15)26-13-25-17)21(24(14)19)22-16-7-3-2-4-8-16/h5-6,9-12,16,22H,2-4,7-8,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.983 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -4.85102	SlogP: 4.911	Reactive groups: 0

Topological Properties
Globularity: 0.147214	Sterimol/B1: 3.11249	Sterimol/B2: 4.85384	Sterimol/B3: 5.32474
Sterimol/B4: 6.36475	Sterimol/L: 15.1897

Surface and Volume Properties
Accessible surface: 574.563	Positive charged surface: 385.193	Negative charged surface: 189.37	Volume: 341.5
Hydrophobic surface: 499.051	Hydrophilic surface: 75.512

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.