MMsINC Database Search


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MMsINC code: MMs01910418

Type: Neutral
Formula: C₂₃H₂₀N₄O

SMILES:

O=C(N\N=C(\C)/c1ccc(cc1)C)c1[nH]nc(c1)-c1c2c(ccc1)cccc2

InChI:

InChI=1/C23H20N4O/c1-15-10-12-17(13-11-15)16(2)24-27-23(28)22-14-21(25-26-22)20-9-5-7-18-6-3-4-8-19(18)20/h3-14H,1-2H3,(H,25,26)(H,27,28)/b24-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.795 kcal/mol

Physical Properties
Molecular Weight: 368.44 g/mol	logS: -7.18025	SlogP: 4.69232	Reactive groups: 0

Topological Properties
Globularity: 0.018915	Sterimol/B1: 2.47103	Sterimol/B2: 4.08519	Sterimol/B3: 4.29102
Sterimol/B4: 5.52404	Sterimol/L: 21.66

Surface and Volume Properties
Accessible surface: 678.778	Positive charged surface: 362.433	Negative charged surface: 305.118	Volume: 364.375
Hydrophobic surface: 562.714	Hydrophilic surface: 116.064

Pharmacophoric Properties
Hydrogen bond donors: 3	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.