MMsINC Database Search


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MMsINC code: MMs02404876

Type: Tautomer
Formula: C₂₀H₂₅N

SMILES:

N1(CCCCC1C)C(Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C20H25N/c1-17-10-8-9-15-21(17)20(19-13-6-3-7-14-19)16-18-11-4-2-5-12-18/h2-7,11-14,17,20H,8-10,15-16H2,1H3/t17-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.337 kcal/mol

Physical Properties
Molecular Weight: 279.427 g/mol	logS: -4.16706	SlogP: 4.94027	Reactive groups: 0

Topological Properties
Globularity: 0.207071	Sterimol/B1: 2.05927	Sterimol/B2: 5.09717	Sterimol/B3: 5.44435
Sterimol/B4: 5.88323	Sterimol/L: 14.1342

Surface and Volume Properties
Accessible surface: 507.28	Positive charged surface: 321.624	Negative charged surface: 185.656	Volume: 307.25
Hydrophobic surface: 491.766	Hydrophilic surface: 15.514

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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:

MMs02404875
NCID-ZINC04777659