MMsINC Database Search


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MMsINC code: MMs03010512

Type: Neutral
Formula: C₂₄H₂₃N₃O₂

SMILES:

O(C)c1cc(O)c(cc1CCC)-c1n(ncc1-c1ncccc1)-c1ccccc1

InChI:

InChI=1/C24H23N3O2/c1-3-9-17-14-19(22(28)15-23(17)29-2)24-20(21-12-7-8-13-25-21)16-26-27(24)18-10-5-4-6-11-18/h4-8,10-16,28H,3,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.778 kcal/mol

Physical Properties
Molecular Weight: 385.467 g/mol	logS: -5.95035	SlogP: 5.26797	Reactive groups: 0

Topological Properties
Globularity: 0.278999	Sterimol/B1: 2.43752	Sterimol/B2: 3.71963	Sterimol/B3: 7.36594
Sterimol/B4: 9.61557	Sterimol/L: 14.6533

Surface and Volume Properties
Accessible surface: 646.087	Positive charged surface: 444.425	Negative charged surface: 201.663	Volume: 384.5
Hydrophobic surface: 564.113	Hydrophilic surface: 81.974

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.