MMsINC Database Search


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MMsINC code: MMs03154291

Type: Neutral
Formula: C₂₃H₂₇N₃O₂

SMILES:

O(CC)c1ccc(cc1)-c1n(CCOC)c(nc1)NC\C=C\c1ccccc1

InChI:

InChI=1/C23H27N3O2/c1-3-28-21-13-11-20(12-14-21)22-18-25-23(26(22)16-17-27-2)24-15-7-10-19-8-5-4-6-9-19/h4-14,18H,3,15-17H2,1-2H3,(H,24,25)/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.129 kcal/mol

Physical Properties
Molecular Weight: 377.488 g/mol	logS: -5.47044	SlogP: 4.9869	Reactive groups: 0

Topological Properties
Globularity: 0.0268531	Sterimol/B1: 3.70937	Sterimol/B2: 3.83724	Sterimol/B3: 4.7921
Sterimol/B4: 6.59108	Sterimol/L: 23.0377

Surface and Volume Properties
Accessible surface: 734.202	Positive charged surface: 511.451	Negative charged surface: 222.75	Volume: 390.5
Hydrophobic surface: 643.623	Hydrophilic surface: 90.579

Pharmacophoric Properties
Hydrogen bond donors: 1	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.