MMsINC Database Search


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MMsINC code: MMs01106674

Type: Neutral
Formula: C₂₄H₃₁N₃O₃

SMILES:

O(CC(=O)Nc1ccc(N2CCN(CC2)C(=O)CCC)cc1)c1ccc(cc1)CC

InChI:

InChI=1/C24H31N3O3/c1-3-5-24(29)27-16-14-26(15-17-27)21-10-8-20(9-11-21)25-23(28)18-30-22-12-6-19(4-2)7-13-22/h6-13H,3-5,14-18H2,1-2H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.091 kcal/mol

Physical Properties
Molecular Weight: 409.53 g/mol	logS: -5.28801	SlogP: 3.71517	Reactive groups: 0

Topological Properties
Globularity: 0.0213641	Sterimol/B1: 2.12964	Sterimol/B2: 2.28052	Sterimol/B3: 4.98591
Sterimol/B4: 6.06918	Sterimol/L: 26.4579

Surface and Volume Properties
Accessible surface: 755.447	Positive charged surface: 530.527	Negative charged surface: 224.92	Volume: 414.625
Hydrophobic surface: 612.868	Hydrophilic surface: 142.579

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.