MMsINC Database Search


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MMsINC code: MMs02129416

Type: Tautomer
Formula: C₁₉H₂₁N₃

SMILES:

[nH]1c2c(cc1)c(N1CCN(CC1)Cc1ccccc1)ccc2

InChI:

InChI=1/C19H21N3/c1-2-5-16(6-3-1)15-21-11-13-22(14-12-21)19-8-4-7-18-17(19)9-10-20-18/h1-10,20H,11-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.89 kcal/mol

Physical Properties
Molecular Weight: 291.398 g/mol	logS: -3.41682	SlogP: 3.7565	Reactive groups: 0

Topological Properties
Globularity: 0.108718	Sterimol/B1: 2.73891	Sterimol/B2: 4.41555	Sterimol/B3: 4.95533
Sterimol/B4: 5.85533	Sterimol/L: 16.0613

Surface and Volume Properties
Accessible surface: 550.128	Positive charged surface: 363.074	Negative charged surface: 183.733	Volume: 302.375
Hydrophobic surface: 480.603	Hydrophilic surface: 69.525

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:

MMs02129415
MAYBRIDGE-ZINC00084588