MMsINC Database Search


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MMsINC code: MMs02239436

Type: Tautomer
Formula: C₂₃H₂₉N₃+2

SMILES:

[NH+](CC[n+]1cc2c(cc1)c(c1[nH]c3c(c1c2C)cccc3)C)(CC)CC

InChI:

InChI=1/C23H27N3/c1-5-25(6-2)13-14-26-12-11-18-17(4)23-22(16(3)20(18)15-26)19-9-7-8-10-21(19)24-23/h7-12,15H,5-6,13-14H2,1-4H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.559 kcal/mol

Physical Properties
Molecular Weight: 347.506 g/mol	logS: -5.17313	SlogP: 3.56974	Reactive groups: 0

Topological Properties
Globularity: 0.0446649	Sterimol/B1: 2.86561	Sterimol/B2: 2.98819	Sterimol/B3: 4.42212
Sterimol/B4: 7.97751	Sterimol/L: 18.6571

Surface and Volume Properties
Accessible surface: 645.184	Positive charged surface: 436.51	Negative charged surface: 186.163	Volume: 376.125
Hydrophobic surface: 541.152	Hydrophilic surface: 104.032

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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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Parent related molecule:

MMs02239435
NCID-ZINC01582339