MMsINC Database Search


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MMsINC code: MMs00652134

Type: Neutral
Formula: C₂₀H₂₆N₂

SMILES:

N1(CCN(CC1)Cc1ccccc1)Cc1cc(ccc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4337 kcal/mol

Physical Properties
Molecular Weight: 294.442 g/mol	logS: -4.0188	SlogP: 4.15404	Reactive groups: 0

Topological Properties
Globularity: 0.096186	Sterimol/B1: 2.1362	Sterimol/B2: 3.11865	Sterimol/B3: 4.16894
Sterimol/B4: 7.97653	Sterimol/L: 15.064

Surface and Volume Properties
Accessible surface: 582.827	Positive charged surface: 406.368	Negative charged surface: 176.46	Volume: 325.625
Hydrophobic surface: 569.546	Hydrophilic surface: 13.281

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

MMs00652135
CHEMBRIDGE-ZINC01018126