MMsINC Database Search


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MMsINC code: MMs00845003

Type: Neutral
Formula: C₂₁H₂₃N₃O

SMILES:

O=C(Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2C)C1CCCCC1

InChI:

InChI=1/C21H23N3O/c1-14-6-5-9-18-19(14)24-20(23-18)15-10-12-17(13-11-15)22-21(25)16-7-3-2-4-8-16/h5-6,9-13,16H,2-4,7-8H2,1H3,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9341 kcal/mol

Physical Properties
Molecular Weight: 333.435 g/mol	logS: -6.70732	SlogP: 5.05712	Reactive groups: 0

Topological Properties
Globularity: 0.0218247	Sterimol/B1: 2.31611	Sterimol/B2: 3.38639	Sterimol/B3: 3.90043
Sterimol/B4: 6.67006	Sterimol/L: 20.1557

Surface and Volume Properties
Accessible surface: 620.735	Positive charged surface: 405.745	Negative charged surface: 214.99	Volume: 338
Hydrophobic surface: 560.526	Hydrophilic surface: 60.209

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.