MMsINC Database Search


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MMsINC code: MMs01894045

Type: Neutral
Formula: C₂₅H₂₄N₂O₃

SMILES:

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

InChI:

InChI=1/C25H24N2O3/c1-4-27(5-2)17-11-12-20-23(15-17)29-22-13-10-16(26-3)14-21(22)25(20)19-9-7-6-8-18(19)24(28)30-25/h6-15,26H,4-5H2,1-3H3/t25-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.864 kcal/mol

Physical Properties
Molecular Weight: 400.478 g/mol	logS: -6.35205	SlogP: 5.454	Reactive groups: 0

Topological Properties
Globularity: 0.0897033	Sterimol/B1: 4.49214	Sterimol/B2: 4.87295	Sterimol/B3: 5.44752
Sterimol/B4: 6.69731	Sterimol/L: 16.9061

Surface and Volume Properties
Accessible surface: 664.781	Positive charged surface: 425.869	Negative charged surface: 238.912	Volume: 392
Hydrophobic surface: 529.894	Hydrophilic surface: 134.887

Pharmacophoric Properties
Hydrogen bond donors: 1	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.