MMsINC Database Search


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MMsINC code: MMs01132920

Type: Neutral
Formula: C₂₄H₂₇N₃O₂

SMILES:

O=C(NCC(C)C)c1cc(NC(=O)c2cc3c(cc2)cccc3)ccc1N(C)C

InChI:

InChI=1/C24H27N3O2/c1-16(2)15-25-24(29)21-14-20(11-12-22(21)27(3)4)26-23(28)19-10-9-17-7-5-6-8-18(17)13-19/h5-14,16H,15H2,1-4H3,(H,25,29)(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.289 kcal/mol

Physical Properties
Molecular Weight: 389.499 g/mol	logS: -6.03704	SlogP: 4.5439	Reactive groups: 0

Topological Properties
Globularity: 0.0364331	Sterimol/B1: 2.54971	Sterimol/B2: 3.42605	Sterimol/B3: 3.69322
Sterimol/B4: 10.374	Sterimol/L: 18.6548

Surface and Volume Properties
Accessible surface: 705.483	Positive charged surface: 466.337	Negative charged surface: 227.105	Volume: 396.625
Hydrophobic surface: 602.692	Hydrophilic surface: 102.791

Pharmacophoric Properties
Hydrogen bond donors: 2	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.