MMsINC Database Search


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MMsINC code: MMs02311565

Type: Tautomer
Formula: C₁₇H₂₁N₃

SMILES:

n1c2c(cc(cc2)C)c(NCCCCCC#N)cc1C

InChI:

InChI=1/C17H21N3/c1-13-7-8-16-15(11-13)17(12-14(2)20-16)19-10-6-4-3-5-9-18/h7-8,11-12H,3-6,10H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8963 kcal/mol

Physical Properties
Molecular Weight: 267.376 g/mol	logS: -3.42179	SlogP: 4.34752	Reactive groups: 0

Topological Properties
Globularity: 0.0173042	Sterimol/B1: 1.969	Sterimol/B2: 2.37653	Sterimol/B3: 2.51203
Sterimol/B4: 9.70553	Sterimol/L: 17.5022

Surface and Volume Properties
Accessible surface: 573.386	Positive charged surface: 383.724	Negative charged surface: 184.351	Volume: 288.25
Hydrophobic surface: 463.796	Hydrophilic surface: 109.59

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02311564
NCID-ZINC01676349