MMsINC Database Search


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MMsINC code: MMs01030376

Type: Neutral
Formula: C₂₄H₂₃N₃O₂

SMILES:

OC(=O)c1n(c2c(cccc2)c1CNCc1ncccc1)Cc1ccccc1C

InChI:

InChI=1/C24H23N3O2/c1-17-8-2-3-9-18(17)16-27-22-12-5-4-11-20(22)21(23(27)24(28)29)15-25-14-19-10-6-7-13-26-19/h2-13,25H,14-16H2,1H3,(H,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.292 kcal/mol

Physical Properties
Molecular Weight: 385.467 g/mol	logS: -4.33611	SlogP: 5.18022	Reactive groups: 0

Topological Properties
Globularity: 0.19563	Sterimol/B1: 3.60367	Sterimol/B2: 5.77842	Sterimol/B3: 5.9327
Sterimol/B4: 6.26129	Sterimol/L: 15.5005

Surface and Volume Properties
Accessible surface: 650.622	Positive charged surface: 398.65	Negative charged surface: 246.828	Volume: 380
Hydrophobic surface: 539.285	Hydrophilic surface: 111.337

Pharmacophoric Properties
Hydrogen bond donors: 3	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.