MMsINC Database Search


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MMsINC code: MMs03449880

Type: Neutral
Formula: C₂₀H₂₆N₂O

SMILES:

OC(Cc1ccccc1)CN1CCN(CC1)c1ccccc1C

InChI:

InChI=1/C20H26N2O/c1-17-7-5-6-10-20(17)22-13-11-21(12-14-22)16-19(23)15-18-8-3-2-4-9-18/h2-10,19,23H,11-16H2,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.138 kcal/mol

Physical Properties
Molecular Weight: 310.441 g/mol	logS: -3.14632	SlogP: 2.72059	Reactive groups: 0

Topological Properties
Globularity: 0.081232	Sterimol/B1: 2.29005	Sterimol/B2: 3.1027	Sterimol/B3: 5.05531
Sterimol/B4: 6.37968	Sterimol/L: 17.9748

Surface and Volume Properties
Accessible surface: 593.03	Positive charged surface: 407.507	Negative charged surface: 185.523	Volume: 333.375
Hydrophobic surface: 549.945	Hydrophilic surface: 43.085

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs03449881
PUBCHEM-ZINC05931384