MMsINC Database Search


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MMsINC code: MMs00834778

Type: Neutral
Formula: C₂₁H₂₃N₃O

SMILES:

O=C(NC1CCCCCC1)c1ccccc1-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C21H23N3O/c25-21(22-15-9-3-1-2-4-10-15)17-12-6-5-11-16(17)20-23-18-13-7-8-14-19(18)24-20/h5-8,11-15H,1-4,9-10H2,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1296 kcal/mol

Physical Properties
Molecular Weight: 333.435 g/mol	logS: -6.62273	SlogP: 4.6825	Reactive groups: 0

Topological Properties
Globularity: 0.0424989	Sterimol/B1: 3.04442	Sterimol/B2: 3.19634	Sterimol/B3: 3.20992
Sterimol/B4: 10.7084	Sterimol/L: 14.351

Surface and Volume Properties
Accessible surface: 572.191	Positive charged surface: 368.619	Negative charged surface: 203.572	Volume: 333.25
Hydrophobic surface: 519.481	Hydrophilic surface: 52.71

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.