MMsINC Database Search


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MMsINC code: MMs01028189

Type: Neutral
Formula: C₁₇H₁₈N₄O₂

SMILES:

O=C1N(N=Cn2c1ccc2)C(C(=O)Nc1cc(C)c(cc1)C)C

InChI:

InChI=1/C17H18N4O2/c1-11-6-7-14(9-12(11)2)19-16(22)13(3)21-17(23)15-5-4-8-20(15)10-18-21/h4-10,13H,1-3H3,(H,19,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.253 kcal/mol

Physical Properties
Molecular Weight: 310.357 g/mol	logS: -3.82577	SlogP: 2.37934	Reactive groups: 0

Topological Properties
Globularity: 0.0696976	Sterimol/B1: 2.54017	Sterimol/B2: 3.8541	Sterimol/B3: 4.05701
Sterimol/B4: 6.12684	Sterimol/L: 16.8129

Surface and Volume Properties
Accessible surface: 567.915	Positive charged surface: 336.036	Negative charged surface: 231.879	Volume: 299.875
Hydrophobic surface: 424.177	Hydrophilic surface: 143.738

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.