MMsINC Database Search


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MMsINC code: MMs01670589

Type: Neutral
Formula: C₂₅H₂₈N₄O₂

SMILES:

O=C(C)c1ccc(N2CCN(CC2)C(=O)c2c(n(nc2C)Cc2ccccc2)C)cc1

InChI:

InChI=1/C25H28N4O2/c1-18-24(19(2)29(26-18)17-21-7-5-4-6-8-21)25(31)28-15-13-27(14-16-28)23-11-9-22(10-12-23)20(3)30/h4-12H,13-17H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=171.673 kcal/mol

Physical Properties
Molecular Weight: 416.525 g/mol	logS: -4.33261	SlogP: 3.97964	Reactive groups: 0

Topological Properties
Globularity: 0.0722639	Sterimol/B1: 1.969	Sterimol/B2: 3.86087	Sterimol/B3: 4.53341
Sterimol/B4: 8.70166	Sterimol/L: 20.7583

Surface and Volume Properties
Accessible surface: 710.892	Positive charged surface: 441.879	Negative charged surface: 269.013	Volume: 418
Hydrophobic surface: 606.342	Hydrophilic surface: 104.55

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.