MMsINC Database Search


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MMsINC code: MMs02478716

Type: Neutral
Formula: C₂₇H₂₆N₃O+

SMILES:

O(C)c1c\2c(-n3[n+](C)c(cc3/C/2=C\c2ccc(N(C)C)cc2)-c2ccccc2)c
cc1

InChI:

InChI=1/C27H26N3O/c1-28(2)21-15-13-19(14-16-21)17-22-25-18-24(20-9-6-5-7-10-20)29(3)30(25)23-11-8-12-26(31-4)27(22)23/h5-18H,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=212.58 kcal/mol

Physical Properties
Molecular Weight: 408.525 g/mol	logS: -6.31357	SlogP: 5.12219	Reactive groups: 0

Topological Properties
Globularity: 0.0434391	Sterimol/B1: 2.96329	Sterimol/B2: 3.78413	Sterimol/B3: 4.43832
Sterimol/B4: 10.1105	Sterimol/L: 16.0104

Surface and Volume Properties
Accessible surface: 692.185	Positive charged surface: 489.728	Negative charged surface: 202.457	Volume: 415.375
Hydrophobic surface: 663.785	Hydrophilic surface: 28.4

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

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: no related molecules available.