MMsINC Database Search


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MMsINC code: MMs01070202

Type: Neutral
Formula: C₂₅H₂₆N₄O

SMILES:

O=C(NCc1ccc(cc1)C)c1c2c(nc(c1)C)n(nc2C)-c1ccc(cc1)CC

InChI:

InChI=1/C25H26N4O/c1-5-19-10-12-21(13-11-19)29-24-23(18(4)28-29)22(14-17(3)27-24)25(30)26-15-20-8-6-16(2)7-9-20/h6-14H,5,15H2,1-4H3,(H,26,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.044 kcal/mol

Physical Properties
Molecular Weight: 398.51 g/mol	logS: -7.36826	SlogP: 5.10453	Reactive groups: 0

Topological Properties
Globularity: 0.0415578	Sterimol/B1: 3.57093	Sterimol/B2: 4.04836	Sterimol/B3: 5.3577
Sterimol/B4: 5.73711	Sterimol/L: 22.7831

Surface and Volume Properties
Accessible surface: 737.047	Positive charged surface: 457.735	Negative charged surface: 274.088	Volume: 407
Hydrophobic surface: 665.175	Hydrophilic surface: 71.872

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.