MMsINC Database Search


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MMsINC code: MMs00148642

Type: Neutral
Formula: C₂₅H₂₇N₃O₂

SMILES:

O=C(Nc1ccccc1N1CCN(CC1)C(=O)C(C)C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C25H27N3O2/c1-18(2)25(30)28-16-14-27(15-17-28)23-13-6-5-12-22(23)26-24(29)21-11-7-9-19-8-3-4-10-20(19)21/h3-13,18H,14-17H2,1-2H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=185.11 kcal/mol

Physical Properties
Molecular Weight: 401.51 g/mol	logS: -5.78648	SlogP: 4.3967	Reactive groups: 0

Topological Properties
Globularity: 0.0707742	Sterimol/B1: 2.87379	Sterimol/B2: 3.68342	Sterimol/B3: 4.49234
Sterimol/B4: 9.6265	Sterimol/L: 18.5202

Surface and Volume Properties
Accessible surface: 675.992	Positive charged surface: 425.266	Negative charged surface: 241.557	Volume: 399.125
Hydrophobic surface: 581.048	Hydrophilic surface: 94.944

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.