MMsINC Database Search


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MMsINC code: MMs02359866

Type: Tautomer
Formula: C₂₀H₂₅N

SMILES:

N(CC1C(C1c1ccccc1)c1ccccc1)C(C)(C)C

InChI:

InChI=1/C20H25N/c1-20(2,3)21-14-17-18(15-10-6-4-7-11-15)19(17)16-12-8-5-9-13-16/h4-13,17-19,21H,14H2,1-3H3/t18-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0685 kcal/mol

Physical Properties
Molecular Weight: 279.427 g/mol	logS: -3.97214	SlogP: 4.5719	Reactive groups: 0

Topological Properties
Globularity: 0.173719	Sterimol/B1: 2.66969	Sterimol/B2: 3.91509	Sterimol/B3: 4.85297
Sterimol/B4: 8.35315	Sterimol/L: 14.0994

Surface and Volume Properties
Accessible surface: 566.28	Positive charged surface: 343.133	Negative charged surface: 223.147	Volume: 316.125
Hydrophobic surface: 495.728	Hydrophilic surface: 70.552

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02359865
NCID-ZINC01742726