MMsINC Database Search


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MMsINC code: MMs02331519

Type: Neutral
Formula: C₂₃H₂₅NO₃

SMILES:

O(Cc1ccccc1)c1cc(ccc1OCc1ccccc1)CNCCO

InChI:

InChI=1/C23H25NO3/c25-14-13-24-16-21-11-12-22(26-17-19-7-3-1-4-8-19)23(15-21)27-18-20-9-5-2-6-10-20/h1-12,15,24-25H,13-14,16-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.285 kcal/mol

Physical Properties
Molecular Weight: 363.457 g/mol	logS: -4.5594	SlogP: 4.7257	Reactive groups: 0

Topological Properties
Globularity: 0.0996003	Sterimol/B1: 2.36404	Sterimol/B2: 3.55182	Sterimol/B3: 4.39827
Sterimol/B4: 10.3156	Sterimol/L: 18.2729

Surface and Volume Properties
Accessible surface: 721.145	Positive charged surface: 467.913	Negative charged surface: 253.231	Volume: 375.125
Hydrophobic surface: 633.638	Hydrophilic surface: 87.507

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02331520
NCID-ZINC01702149