MMsINC Database Search


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MMsINC code: MMs01958735

Type: Neutral
Formula: C₂₁H₂₆N₂O

SMILES:

O(CCN1CCCCC1c1cccnc1)c1cc2CCCc2cc1

InChI:

InChI=1/C21H26N2O/c1-2-12-23(21(8-1)19-7-4-11-22-16-19)13-14-24-20-10-9-17-5-3-6-18(17)15-20/h4,7,9-11,15-16,21H,1-3,5-6,8,12-14H2/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5152 kcal/mol

Physical Properties
Molecular Weight: 322.452 g/mol	logS: -3.95808	SlogP: 4.27174	Reactive groups: 0

Topological Properties
Globularity: 0.111969	Sterimol/B1: 3.23803	Sterimol/B2: 3.64802	Sterimol/B3: 4.37874
Sterimol/B4: 8.61036	Sterimol/L: 15.7222

Surface and Volume Properties
Accessible surface: 601.684	Positive charged surface: 449.262	Negative charged surface: 152.422	Volume: 339.25
Hydrophobic surface: 585.255	Hydrophilic surface: 16.429

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs01958736
IBS-ZINC06624607