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MMsINC code: MMs01681890

Type: Neutral
Formula: C₂₅H₂₈N₄O₂

SMILES:

O(CC)c1ncccc1C(=O)Nc1ccc(N2CCN(CC2)Cc2ccccc2)cc1

InChI:

InChI=1/C25H28N4O2/c1-2-31-25-23(9-6-14-26-25)24(30)27-21-10-12-22(13-11-21)29-17-15-28(16-18-29)19-20-7-4-3-5-8-20/h3-14H,2,15-19H2,1H3,(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=183.986 kcal/mol

Physical Properties
Molecular Weight: 416.525 g/mol	logS: -4.52762	SlogP: 4.3212	Reactive groups: 0

Topological Properties
Globularity: 0.0462398	Sterimol/B1: 2.17612	Sterimol/B2: 3.56012	Sterimol/B3: 5.35107
Sterimol/B4: 8.48886	Sterimol/L: 21.3066

Surface and Volume Properties
Accessible surface: 749.062	Positive charged surface: 531.018	Negative charged surface: 218.044	Volume: 415.375
Hydrophobic surface: 657.737	Hydrophilic surface: 91.325

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01681891
ENAMINE-ZINC06590669