MMsINC Database Search


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MMsINC code: MMs01645813

Type: Neutral
Formula: C₂₅H₂₃NO₃

SMILES:

O(C(=O)C(c1ccccc1)c1ccccc1)CC(=O)N1c2c(CC1C)cccc2

InChI:

InChI=1/C25H23NO3/c1-18-16-21-14-8-9-15-22(21)26(18)23(27)17-29-25(28)24(19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-15,18,24H,16-17H2,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.011 kcal/mol

Physical Properties
Molecular Weight: 385.463 g/mol	logS: -5.87206	SlogP: 4.33947	Reactive groups: 0

Topological Properties
Globularity: 0.0821433	Sterimol/B1: 3.35076	Sterimol/B2: 4.00001	Sterimol/B3: 4.61483
Sterimol/B4: 7.99822	Sterimol/L: 16.2871

Surface and Volume Properties
Accessible surface: 673.192	Positive charged surface: 391.219	Negative charged surface: 281.973	Volume: 381.75
Hydrophobic surface: 599.565	Hydrophilic surface: 73.627

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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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Ions/Tautomers related molecules: no related molecules available.