MMsINC Database Search


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MMsINC code: MMs01764040

Type: Tautomer
Formula: C₁₉H₂₉N

SMILES:

N(C(C)c1ccccc1)C1(CCCCCCC1)CC=C

InChI:

InChI=1/C19H29N/c1-3-14-19(15-10-5-4-6-11-16-19)20-17(2)18-12-8-7-9-13-18/h3,7-9,12-13,17,20H,1,4-6,10-11,14-16H2,2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.342 kcal/mol

Physical Properties
Molecular Weight: 271.448 g/mol	logS: -4.64577	SlogP: 5.4919	Reactive groups: 0

Topological Properties
Globularity: 0.277847	Sterimol/B1: 2.12123	Sterimol/B2: 4.63855	Sterimol/B3: 6.20243
Sterimol/B4: 6.20246	Sterimol/L: 12.5761

Surface and Volume Properties
Accessible surface: 503.435	Positive charged surface: 335.141	Negative charged surface: 168.294	Volume: 306
Hydrophobic surface: 448.321	Hydrophilic surface: 55.114

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01764039
IBS-ZINC01249506