MMsINC Database Search


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MMsINC code: MMs03229358

Type: Neutral
Formula: C₂₅H₂₂N₄O

SMILES:

O=C(NCCn1c2c(c3c1nc(cc3C)C)cccc2)c1c2ncccc2ccc1

InChI:

InChI=1/C25H22N4O/c1-16-15-17(2)28-24-22(16)19-9-3-4-11-21(19)29(24)14-13-27-25(30)20-10-5-7-18-8-6-12-26-23(18)20/h3-12,15H,13-14H2,1-2H3,(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.034 kcal/mol

Physical Properties
Molecular Weight: 394.478 g/mol	logS: -7.18327	SlogP: 5.05094	Reactive groups: 0

Topological Properties
Globularity: 0.0824174	Sterimol/B1: 4.26262	Sterimol/B2: 5.7356	Sterimol/B3: 5.7479
Sterimol/B4: 7.04381	Sterimol/L: 18.6825

Surface and Volume Properties
Accessible surface: 696.112	Positive charged surface: 426.841	Negative charged surface: 251.607	Volume: 387.75
Hydrophobic surface: 643.008	Hydrophilic surface: 53.104

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: 0

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Ions/Tautomers related molecules: no related molecules available.