MMsINC Database Search


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MMsINC code: MMs01144524

Type: Neutral
Formula: C₂₃H₂₇N₃O₂

SMILES:

O(C)c1cc(ccc1)-c1nn(-c2cc(ccc2C)C)c(c1)C(=O)N(CC)CC

InChI:

InChI=1/C23H27N3O2/c1-6-25(7-2)23(27)22-15-20(18-9-8-10-19(14-18)28-5)24-26(22)21-13-16(3)11-12-17(21)4/h8-15H,6-7H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.932 kcal/mol

Physical Properties
Molecular Weight: 377.488 g/mol	logS: -5.46622	SlogP: 4.64674	Reactive groups: 0

Topological Properties
Globularity: 0.0998502	Sterimol/B1: 2.1657	Sterimol/B2: 3.44589	Sterimol/B3: 5.51282
Sterimol/B4: 9.74329	Sterimol/L: 16.1786

Surface and Volume Properties
Accessible surface: 664.5	Positive charged surface: 446.55	Negative charged surface: 217.95	Volume: 386
Hydrophobic surface: 588.442	Hydrophilic surface: 76.058

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.