MMsINC Database Search


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MMsINC code: MMs00354595

Type: Neutral
Formula: C₂₅H₂₃N₅

SMILES:

n1c(cc(nc1-c1ccccc1)N\N=C/c1ccc(N(C)C)cc1)-c1ccccc1

InChI:

InChI=1/C25H23N5/c1-30(2)22-15-13-19(14-16-22)18-26-29-24-17-23(20-9-5-3-6-10-20)27-25(28-24)21-11-7-4-8-12-21/h3-18H,1-2H3,(H,27,28,29)/b26-18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.12 kcal/mol

Physical Properties
Molecular Weight: 393.494 g/mol	logS: -7.22928	SlogP: 5.3226	Reactive groups: 0

Topological Properties
Globularity: 0.0300644	Sterimol/B1: 2.11993	Sterimol/B2: 4.51031	Sterimol/B3: 6.42475
Sterimol/B4: 8.24658	Sterimol/L: 18.7198

Surface and Volume Properties
Accessible surface: 704.793	Positive charged surface: 440.266	Negative charged surface: 254.36	Volume: 400.5
Hydrophobic surface: 630.51	Hydrophilic surface: 74.283

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.