MMsINC Database Search


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MMsINC code: MMs01733492

Type: Neutral
Formula: C₁₈H₁₈N₄O₂

SMILES:

O(C)c1ccc(cc1)-c1nc(n(\N=C/c2ccc(OC)cc2)c1)N

InChI:

InChI=1/C18H18N4O2/c1-23-15-7-3-13(4-8-15)11-20-22-12-17(21-18(22)19)14-5-9-16(24-2)10-6-14/h3-12H,1-2H3,(H2,19,21)/b20-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.065 kcal/mol

Physical Properties
Molecular Weight: 322.368 g/mol	logS: -4.70881	SlogP: 3.0317	Reactive groups: 0

Topological Properties
Globularity: 0.19166	Sterimol/B1: 2.2456	Sterimol/B2: 2.49801	Sterimol/B3: 5.91981
Sterimol/B4: 9.18336	Sterimol/L: 14.2156

Surface and Volume Properties
Accessible surface: 580.295	Positive charged surface: 407.648	Negative charged surface: 172.648	Volume: 311.375
Hydrophobic surface: 432.807	Hydrophilic surface: 147.488

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.