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MMsINC code: MMs02848892

Type: Neutral
Formula: C₁₇H₂₁N₃

SMILES:

N1c2c(CN(c3c1cccc3)CCCNC)cccc2

InChI:

InChI=1/C17H21N3/c1-18-11-6-12-20-13-14-7-2-3-8-15(14)19-16-9-4-5-10-17(16)20/h2-5,7-10,18-19H,6,11-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.607 kcal/mol

Physical Properties
Molecular Weight: 267.376 g/mol	logS: -3.02372	SlogP: 3.6261	Reactive groups: 0

Topological Properties
Globularity: 0.226344	Sterimol/B1: 2.53054	Sterimol/B2: 3.62599	Sterimol/B3: 4.59695
Sterimol/B4: 8.05108	Sterimol/L: 14.2418

Surface and Volume Properties
Accessible surface: 521.28	Positive charged surface: 379.11	Negative charged surface: 142.171	Volume: 283.5
Hydrophobic surface: 473.448	Hydrophilic surface: 47.832

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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

MMs02848893
PUBCHEM-ZINC02010733