MMsINC Database Search


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MMsINC code: MMs03028405

Type: Neutral
Formula: C₂₁H₂₈N₂

SMILES:

N1(CCN(CC1)CCc1ccccc1)C(Cc1ccccc1)C

InChI:

InChI=1/C21H28N2/c1-19(18-21-10-6-3-7-11-21)23-16-14-22(15-17-23)13-12-20-8-4-2-5-9-20/h2-11,19H,12-18H2,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4612 kcal/mol

Physical Properties
Molecular Weight: 308.469 g/mol	logS: -3.52111	SlogP: 3.47784	Reactive groups: 0

Topological Properties
Globularity: 0.0492369	Sterimol/B1: 2.34139	Sterimol/B2: 3.23159	Sterimol/B3: 4.0612
Sterimol/B4: 5.42079	Sterimol/L: 20.3306

Surface and Volume Properties
Accessible surface: 612.614	Positive charged surface: 416.116	Negative charged surface: 196.498	Volume: 340.75
Hydrophobic surface: 592.787	Hydrophilic surface: 19.827

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03028406
PUBCHEM-ZINC03632956