MMsINC Database Search


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MMsINC code: MMs00429753

Type: Neutral
Formula: C₂₄H₂₃N₃O₃

SMILES:

O(C(=O)c1n(c2c(n(cc2)C)c1)CC(=O)N(Cc1ccccc1)c1ccccc1)C

InChI:

InChI=1/C24H23N3O3/c1-25-14-13-20-21(25)15-22(24(29)30-2)27(20)17-23(28)26(19-11-7-4-8-12-19)16-18-9-5-3-6-10-18/h3-15H,16-17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4819 kcal/mol

Physical Properties
Molecular Weight: 401.466 g/mol	logS: -4.06781	SlogP: 4.8918	Reactive groups: 0

Topological Properties
Globularity: 0.186368	Sterimol/B1: 3.7475	Sterimol/B2: 5.09437	Sterimol/B3: 5.42269
Sterimol/B4: 7.05825	Sterimol/L: 16.2386

Surface and Volume Properties
Accessible surface: 642.459	Positive charged surface: 418.45	Negative charged surface: 224.009	Volume: 396.5
Hydrophobic surface: 562.451	Hydrophilic surface: 80.008

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.