MMsINC Database Search


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MMsINC code: MMs02354129

Type: Tautomer
Formula: C₁₈H₂₇N

SMILES:

NC(Cc1ccccc1)C\C=C(/CCC=C(C)C)\C

InChI:

InChI=1/C18H27N/c1-15(2)8-7-9-16(3)12-13-18(19)14-17-10-5-4-6-11-17/h4-6,8,10-12,18H,7,9,13-14,19H2,1-3H3/b16-12+/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5448 kcal/mol

Physical Properties
Molecular Weight: 257.421 g/mol	logS: -4.31753	SlogP: 4.63917	Reactive groups: 0

Topological Properties
Globularity: 0.0724809	Sterimol/B1: 2.48201	Sterimol/B2: 3.63	Sterimol/B3: 3.92708
Sterimol/B4: 7.43419	Sterimol/L: 16.4434

Surface and Volume Properties
Accessible surface: 570.818	Positive charged surface: 377.037	Negative charged surface: 193.781	Volume: 302.75
Hydrophobic surface: 518.247	Hydrophilic surface: 52.571

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02354128
NCID-ZINC01731218