MMsINC Database Search


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MMsINC code: MMs00841735

Type: Neutral
Formula: C₂₁H₂₃N₃

SMILES:

n1c(nc2c(cccc2)c1N1CCC(CC1)C)-c1ccc(cc1)C

InChI:

InChI=1/C21H23N3/c1-15-7-9-17(10-8-15)20-22-19-6-4-3-5-18(19)21(23-20)24-13-11-16(2)12-14-24/h3-10,16H,11-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2196 kcal/mol

Physical Properties
Molecular Weight: 317.436 g/mol	logS: -6.80204	SlogP: 4.84152	Reactive groups: 0

Topological Properties
Globularity: 0.0526002	Sterimol/B1: 2.64095	Sterimol/B2: 3.62315	Sterimol/B3: 3.6255
Sterimol/B4: 9.79782	Sterimol/L: 16.011

Surface and Volume Properties
Accessible surface: 590.861	Positive charged surface: 385.185	Negative charged surface: 197.625	Volume: 331.875
Hydrophobic surface: 536.803	Hydrophilic surface: 54.058

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.