MMsINC Database Search


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MMsINC code: MMs00935192

Type: Neutral
Formula: C₂₄H₃₁N₃O₃

SMILES:

O=C(Nc1ccc(cc1)C(=O)N(CC)CC)c1ccc(NC(=O)CCCCC)cc1

InChI:

InChI=1/C24H31N3O3/c1-4-7-8-9-22(28)25-20-14-10-18(11-15-20)23(29)26-21-16-12-19(13-17-21)24(30)27(5-2)6-3/h10-17H,4-9H2,1-3H3,(H,25,28)(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.761 kcal/mol

Physical Properties
Molecular Weight: 409.53 g/mol	logS: -6.00631	SlogP: 4.9397	Reactive groups: 0

Topological Properties
Globularity: 0.0155916	Sterimol/B1: 3.14168	Sterimol/B2: 3.506	Sterimol/B3: 3.64038
Sterimol/B4: 6.80022	Sterimol/L: 25.6388

Surface and Volume Properties
Accessible surface: 759.692	Positive charged surface: 506.915	Negative charged surface: 252.777	Volume: 418
Hydrophobic surface: 586.772	Hydrophilic surface: 172.92

Pharmacophoric Properties
Hydrogen bond donors: 2	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.