MMsINC Database Search


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MMsINC code: MMs00691421

Type: Neutral
Formula: C₂₁H₂₆N₂

SMILES:

N1(CCN(CC1)C\C=C\c1ccccc1)Cc1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7972 kcal/mol

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

Topological Properties
Globularity: 0.0890973	Sterimol/B1: 2.7284	Sterimol/B2: 4.41365	Sterimol/B3: 5.03124
Sterimol/B4: 6.28506	Sterimol/L: 16.5807

Surface and Volume Properties
Accessible surface: 605.839	Positive charged surface: 409.015	Negative charged surface: 196.825	Volume: 339.25
Hydrophobic surface: 584.321	Hydrophilic surface: 21.518

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

MMs00691422
CHEMBRIDGE-ZINC01227780