MMsINC Database Search


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MMsINC code: MMs01562796

Type: Neutral
Formula: C₂₄H₂₅N₃O₃

SMILES:

O1CCN(CC1)c1ccc(NC(=O)CN(C(=O)c2cc3c(cc2)cccc3)C)cc1

InChI:

InChI=1/C24H25N3O3/c1-26(24(29)20-7-6-18-4-2-3-5-19(18)16-20)17-23(28)25-21-8-10-22(11-9-21)27-12-14-30-15-13-27/h2-11,16H,12-15,17H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=203.239 kcal/mol

Physical Properties
Molecular Weight: 403.482 g/mol	logS: -5.51822	SlogP: 3.3871	Reactive groups: 0

Topological Properties
Globularity: 0.0304057	Sterimol/B1: 2.91267	Sterimol/B2: 2.92976	Sterimol/B3: 4.79064
Sterimol/B4: 6.58122	Sterimol/L: 21.5597

Surface and Volume Properties
Accessible surface: 689.141	Positive charged surface: 468.057	Negative charged surface: 212.416	Volume: 391.75
Hydrophobic surface: 592.334	Hydrophilic surface: 96.807

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.