MMsINC Database Search


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MMsINC code: MMs02384176

Type: Neutral
Formula: C₂₇H₂₆N₃O+

SMILES:

[o+]1c2cc(NCc3ccccc3)c3c(c2nc2c1cc(N(CC)CC)cc2)cccc3

InChI:

InChI=1/C27H26N3O/c1-3-30(4-2)20-14-15-23-25(16-20)31-26-17-24(28-18-19-10-6-5-7-11-19)21-12-8-9-13-22(21)27(26)29-23/h5-17,28H,3-4,18H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.216 kcal/mol

Physical Properties
Molecular Weight: 408.525 g/mol	logS: -7.65467	SlogP: 7.14	Reactive groups: 0

Topological Properties
Globularity: 0.0346435	Sterimol/B1: 2.43681	Sterimol/B2: 4.85019	Sterimol/B3: 5.38607
Sterimol/B4: 7.67997	Sterimol/L: 20.3037

Surface and Volume Properties
Accessible surface: 732.659	Positive charged surface: 452.58	Negative charged surface: 267.606	Volume: 414.875
Hydrophobic surface: 618.734	Hydrophilic surface: 113.925

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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.