MMsINC Database Search


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MMsINC code: MMs00690984

Type: Neutral
Formula: C₂₁H₂₈N₂

SMILES:

N1(CCN(CC1)Cc1ccccc1)Cc1ccc(cc1)C(C)C

InChI:

InChI=1/C21H28N2/c1-18(2)21-10-8-20(9-11-21)17-23-14-12-22(13-15-23)16-19-6-4-3-5-7-19/h3-11,18H,12-17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3124 kcal/mol

Physical Properties
Molecular Weight: 308.469 g/mol	logS: -4.57532	SlogP: 4.6606	Reactive groups: 0

Topological Properties
Globularity: 0.0669035	Sterimol/B1: 2.79423	Sterimol/B2: 4.2823	Sterimol/B3: 4.33482
Sterimol/B4: 6.45256	Sterimol/L: 17.1232

Surface and Volume Properties
Accessible surface: 611.626	Positive charged surface: 438.608	Negative charged surface: 173.018	Volume: 343
Hydrophobic surface: 557.932	Hydrophilic surface: 53.694

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00690985
CHEMBRIDGE-ZINC01227144