MMsINC Database Search


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MMsINC code: MMs02239253

Type: Neutral
Formula: C₂₀H₂₆N₂

SMILES:

N1(Cc2ccccc2)C(CN(CC1C)Cc1ccccc1)C

InChI:

InChI=1/C20H26N2/c1-17-13-21(15-19-9-5-3-6-10-19)14-18(2)22(17)16-20-11-7-4-8-12-20/h3-12,17-18H,13-16H2,1-2H3/t17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.742 kcal/mol

Physical Properties
Molecular Weight: 294.442 g/mol	logS: -3.72538	SlogP: 4.3142	Reactive groups: 0

Topological Properties
Globularity: 0.118264	Sterimol/B1: 2.40882	Sterimol/B2: 3.64558	Sterimol/B3: 3.84372
Sterimol/B4: 8.45248	Sterimol/L: 14.9014

Surface and Volume Properties
Accessible surface: 558.196	Positive charged surface: 367.674	Negative charged surface: 190.522	Volume: 323.25
Hydrophobic surface: 512.091	Hydrophilic surface: 46.105

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules

MMs02239255
NCID-ZINC01582103