MMsINC Database Search


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MMsINC code: MMs02458418

Type: Neutral
Formula: C₂₂H₂₆N₂O

SMILES:

O1c2c(N(c3c1cccc3)CC1C3N(CCC1)CCCC3)cccc2

InChI:

InChI=1/C22H26N2O/c1-3-12-21-19(10-1)24(20-11-2-4-13-22(20)25-21)16-17-8-7-15-23-14-6-5-9-18(17)23/h1-4,10-13,17-18H,5-9,14-16H2/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8374 kcal/mol

Physical Properties
Molecular Weight: 334.463 g/mol	logS: -4.96585	SlogP: 5.1949	Reactive groups: 0

Topological Properties
Globularity: 0.143117	Sterimol/B1: 2.26825	Sterimol/B2: 2.39225	Sterimol/B3: 5.52426
Sterimol/B4: 9.3964	Sterimol/L: 14.4072

Surface and Volume Properties
Accessible surface: 569.599	Positive charged surface: 404.865	Negative charged surface: 164.734	Volume: 342
Hydrophobic surface: 561.897	Hydrophilic surface: 7.702

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02458419
NCID-ZINC05390481