MMsINC Database Search


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MMsINC code: MMs00259782

Type: Neutral
Formula: C₃₀H₃₀N₂

SMILES:

N1(CCN(CC1)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C30H30N2/c1-5-13-25(14-6-1)29(26-15-7-2-8-16-26)31-21-23-32(24-22-31)30(27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-20,29-30H,21-24H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.647 kcal/mol

Physical Properties
Molecular Weight: 418.584 g/mol	logS: -6.60676	SlogP: 6.3742	Reactive groups: 0

Topological Properties
Globularity: 0.123174	Sterimol/B1: 2.37493	Sterimol/B2: 3.53293	Sterimol/B3: 4.43806
Sterimol/B4: 9.335	Sterimol/L: 14.0451

Surface and Volume Properties
Accessible surface: 727.683	Positive charged surface: 446.899	Negative charged surface: 280.784	Volume: 447.625
Hydrophobic surface: 727.683	Hydrophilic surface: 0

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs00259784
ASINEX-ZINC01907586