MMsINC Database Search


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MMsINC code: MMs03519372

Type: Neutral
Formula: C₂₁H₂₆N₂

SMILES:

N1(CCN(CC1)C\C=C/c1ccccc1)Cc1cc(ccc1)C

InChI:

InChI=1/C21H26N2/c1-19-7-5-10-21(17-19)18-23-15-13-22(14-16-23)12-6-11-20-8-3-2-4-9-20/h2-11,17H,12-16,18H2,1H3/b11-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.6 kcal/mol

Physical Properties
Molecular Weight: 306.453 g/mol	logS: -4.0507	SlogP: 4.09242	Reactive groups: 0

Topological Properties
Globularity: 0.0565295	Sterimol/B1: 2.36383	Sterimol/B2: 3.40316	Sterimol/B3: 3.61172
Sterimol/B4: 6.5809	Sterimol/L: 17.745

Surface and Volume Properties
Accessible surface: 613.03	Positive charged surface: 416.397	Negative charged surface: 196.633	Volume: 335.25
Hydrophobic surface: 590.436	Hydrophilic surface: 22.594

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

MMs03519373
PUBCHEM-ZINC06066252