MMsINC Database Search


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MMsINC code: MMs01904578

Type: Neutral
Formula: C₂₄H₂₈N₂O₃

SMILES:

OC1=C(C(=O)c2ccccc2)C(N(CCN(CC)CC)C1=O)c1ccc(cc1)C

InChI:

InChI=1/C24H28N2O3/c1-4-25(5-2)15-16-26-21(18-13-11-17(3)12-14-18)20(23(28)24(26)29)22(27)19-9-7-6-8-10-19/h6-14,21,28H,4-5,15-16H2,1-3H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0053 kcal/mol

Physical Properties
Molecular Weight: 392.499 g/mol	logS: -4.88883	SlogP: 4.01062	Reactive groups: 1

Topological Properties
Globularity: 0.134659	Sterimol/B1: 3.10032	Sterimol/B2: 5.3772	Sterimol/B3: 5.77445
Sterimol/B4: 6.42474	Sterimol/L: 16.6952

Surface and Volume Properties
Accessible surface: 659.608	Positive charged surface: 427.55	Negative charged surface: 232.058	Volume: 400.75
Hydrophobic surface: 518.742	Hydrophilic surface: 140.866

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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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