MMsINC Database Search


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MMsINC code: MMs02318517

Type: Tautomer
Formula: C₂₂H₂₆N₂

SMILES:

n1(c2CCCCc2c2cc(ccc12)CN(C)C)Cc1ccccc1

InChI:

InChI=1/C22H26N2/c1-23(2)15-18-12-13-22-20(14-18)19-10-6-7-11-21(19)24(22)16-17-8-4-3-5-9-17/h3-5,8-9,12-14H,6-7,10-11,15-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6201 kcal/mol

Physical Properties
Molecular Weight: 318.464 g/mol	logS: -4.29695	SlogP: 5.16274	Reactive groups: 0

Topological Properties
Globularity: 0.0746172	Sterimol/B1: 3.26972	Sterimol/B2: 3.92133	Sterimol/B3: 5.65534
Sterimol/B4: 6.68631	Sterimol/L: 15.9093

Surface and Volume Properties
Accessible surface: 591.412	Positive charged surface: 438.188	Negative charged surface: 148.866	Volume: 345.125
Hydrophobic surface: 569.602	Hydrophilic surface: 21.81

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02318516
NCID-ZINC01685328