MMsINC Database Search


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MMsINC code: MMs00850305

Type: Tautomer
Formula: C₁₇H₁₉N₃

SMILES:

n1c2cc(NCc3ccc(cc3)CC)ccc2n(c1)C

InChI:

InChI=1/C17H19N3/c1-3-13-4-6-14(7-5-13)11-18-15-8-9-17-16(10-15)19-12-20(17)2/h4-10,12,18H,3,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.699 kcal/mol

Physical Properties
Molecular Weight: 265.36 g/mol	logS: -4.25209	SlogP: 4.37337	Reactive groups: 0

Topological Properties
Globularity: 0.0346614	Sterimol/B1: 3.09575	Sterimol/B2: 3.61572	Sterimol/B3: 3.61993
Sterimol/B4: 4.48781	Sterimol/L: 18.7501

Surface and Volume Properties
Accessible surface: 549.826	Positive charged surface: 375.615	Negative charged surface: 174.212	Volume: 281.125
Hydrophobic surface: 479.451	Hydrophilic surface: 70.375

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00850304
CHEMDIV-ZINC00423335