MMsINC Database Search


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MMsINC code: MMs01789544

Type: Neutral
Formula: C₂₄H₂₅NO₅

SMILES:

O1c2c(cc3c(OCN(C3)c3ccc(cc3)C(OC)=O)c2C)C(=CC1=O)CCCC

InChI:

InChI=1/C24H25NO5/c1-4-5-6-17-12-21(26)30-23-15(2)22-18(11-20(17)23)13-25(14-29-22)19-9-7-16(8-10-19)24(27)28-3/h7-12H,4-6,13-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.086 kcal/mol

Physical Properties
Molecular Weight: 407.466 g/mol	logS: -6.78929	SlogP: 4.89712	Reactive groups: 0

Topological Properties
Globularity: 0.035031	Sterimol/B1: 2.08498	Sterimol/B2: 2.55289	Sterimol/B3: 4.4549
Sterimol/B4: 10.9869	Sterimol/L: 18.9892

Surface and Volume Properties
Accessible surface: 704.615	Positive charged surface: 480.899	Negative charged surface: 223.716	Volume: 389.25
Hydrophobic surface: 552.802	Hydrophilic surface: 151.813

Pharmacophoric Properties
Hydrogen bond donors: 0	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.