MMsINC Database Search


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MMsINC code: MMs02380053

Type: Neutral
Formula: C₂₀H₂₆N₂O

SMILES:

OCCN1CC(N(CC1)C(c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C20H26N2O/c1-17-16-21(14-15-23)12-13-22(17)20(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,17,20,23H,12-16H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.31 kcal/mol

Physical Properties
Molecular Weight: 310.441 g/mol	logS: -3.19563	SlogP: 2.8699	Reactive groups: 0

Topological Properties
Globularity: 0.164658	Sterimol/B1: 3.3414	Sterimol/B2: 3.35328	Sterimol/B3: 4.68465
Sterimol/B4: 8.34164	Sterimol/L: 13.2894

Surface and Volume Properties
Accessible surface: 563.012	Positive charged surface: 404.357	Negative charged surface: 158.655	Volume: 327.375
Hydrophobic surface: 496.952	Hydrophilic surface: 66.06

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs02380054
NCID-ZINC02048494