MMsINC Database Search


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MMsINC code: MMs02649607

Type: Neutral
Formula: C₂₀H₂₆N₂O

SMILES:

OCCN(Cc1cc2c3c(n(c2cc1)CC)cccc3)CCC

InChI:

InChI=1/C20H26N2O/c1-3-11-21(12-13-23)15-16-9-10-20-18(14-16)17-7-5-6-8-19(17)22(20)4-2/h5-10,14,23H,3-4,11-13,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4762 kcal/mol

Physical Properties
Molecular Weight: 310.441 g/mol	logS: -3.94057	SlogP: 4.5515	Reactive groups: 0

Topological Properties
Globularity: 0.0907417	Sterimol/B1: 2.63237	Sterimol/B2: 3.97518	Sterimol/B3: 5.17119
Sterimol/B4: 6.44914	Sterimol/L: 14.9447

Surface and Volume Properties
Accessible surface: 603.256	Positive charged surface: 420.508	Negative charged surface: 171.135	Volume: 334.875
Hydrophobic surface: 510.21	Hydrophilic surface: 93.046

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02649608
PUBCHEM-ZINC00279263