MMsINC Database Search


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MMsINC code: MMs03211476

Type: Neutral
Formula: C₂₅H₂₃NO₃

SMILES:

O1C2(c3cc(ccc3Oc3c2ccc(N(CC)CC)c3)C)c2c(cccc2)C1=O

InChI:

InChI=1/C25H23NO3/c1-4-26(5-2)17-11-12-20-23(15-17)28-22-13-10-16(3)14-21(22)25(20)19-9-7-6-8-18(19)24(27)29-25/h6-15H,4-5H2,1-3H3/t25-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.333 kcal/mol

Physical Properties
Molecular Weight: 385.463 g/mol	logS: -7.02951	SlogP: 5.72072	Reactive groups: 0

Topological Properties
Globularity: 0.151214	Sterimol/B1: 2.29737	Sterimol/B2: 5.59364	Sterimol/B3: 6.07595
Sterimol/B4: 7.09337	Sterimol/L: 15.3062

Surface and Volume Properties
Accessible surface: 645.903	Positive charged surface: 379.404	Negative charged surface: 266.499	Volume: 380.625
Hydrophobic surface: 534.312	Hydrophilic surface: 111.591

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.