MMsINC Database Search


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MMsINC code: MMs00838514

Type: Neutral
Formula: C₁₈H₁₈N₄O₂

SMILES:

OC(C)c1[nH]c2c(n1)cc(cc2)-c1cc2[nH]c(nc2cc1)C(O)C

InChI:

InChI=1/C18H18N4O2/c1-9(23)17-19-13-5-3-11(7-15(13)21-17)12-4-6-14-16(8-12)22-18(20-14)10(2)24/h3-10,23-24H,1-2H3,(H,19,21)(H,20,22)/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9028 kcal/mol

Physical Properties
Molecular Weight: 322.368 g/mol	logS: -4.51076	SlogP: 3.4038	Reactive groups: 0

Topological Properties
Globularity: 0.0124988	Sterimol/B1: 2.42468	Sterimol/B2: 3.85422	Sterimol/B3: 4.04388
Sterimol/B4: 5.16946	Sterimol/L: 19.6798

Surface and Volume Properties
Accessible surface: 581.721	Positive charged surface: 362.737	Negative charged surface: 207.379	Volume: 305.125
Hydrophobic surface: 369.268	Hydrophilic surface: 212.453

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.