MMsINC Database Search


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MMsINC code: MMs02478293

Type: Neutral
Formula: C₂₃H₂₃N₅O

SMILES:

O=C(N\N=C(/N=Nc1ccccc1)\c1ccc(N(C)C)cc1)c1ccc(cc1)C

InChI:

InChI=1/C23H23N5O/c1-17-9-11-19(12-10-17)23(29)27-26-22(25-24-20-7-5-4-6-8-20)18-13-15-21(16-14-18)28(2)3/h4-16H,1-3H3,(H,27,29)/b25-24-,26-22-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=184.043 kcal/mol

Physical Properties
Molecular Weight: 385.471 g/mol	logS: -6.15752	SlogP: 4.93652	Reactive groups: 0

Topological Properties
Globularity: 0.076132	Sterimol/B1: 3.02495	Sterimol/B2: 3.35427	Sterimol/B3: 4.88206
Sterimol/B4: 6.56525	Sterimol/L: 19.6252

Surface and Volume Properties
Accessible surface: 667.107	Positive charged surface: 414.998	Negative charged surface: 252.109	Volume: 385
Hydrophobic surface: 607.326	Hydrophilic surface: 59.781

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.