MMsINC Database Search


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MMsINC code: MMs01546663

Type: Neutral
Formula: C₂₅H₂₇NO₄

SMILES:

O(C(=O)C(O)(c1ccccc1)c1ccccc1)CC(=O)c1cc(n(CCC)c1C)C

InChI:

InChI=1/C25H27NO4/c1-4-15-26-18(2)16-22(19(26)3)23(27)17-30-24(28)25(29,20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-14,16,29H,4,15,17H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.33 kcal/mol

Physical Properties
Molecular Weight: 405.494 g/mol	logS: -4.92421	SlogP: 4.75484	Reactive groups: 0

Topological Properties
Globularity: 0.0779993	Sterimol/B1: 4.23932	Sterimol/B2: 4.5404	Sterimol/B3: 5.07911
Sterimol/B4: 5.98046	Sterimol/L: 19.2784

Surface and Volume Properties
Accessible surface: 716.122	Positive charged surface: 428.663	Negative charged surface: 287.459	Volume: 408.125
Hydrophobic surface: 607.464	Hydrophilic surface: 108.658

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.