MMsINC Database Search


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MMsINC code: MMs00402352

Type: Neutral
Formula: C₁₈H₁₈N₄O₂

SMILES:

Oc1c2cc(ccc2ncc1NC(=O)NC(C)c1ccncc1)C

InChI:

InChI=1/C18H18N4O2/c1-11-3-4-15-14(9-11)17(23)16(10-20-15)22-18(24)21-12(2)13-5-7-19-8-6-13/h3-10,12H,1-2H3,(H,20,23)(H2,21,22,24)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6732 kcal/mol

Physical Properties
Molecular Weight: 322.368 g/mol	logS: -2.96567	SlogP: 3.62202	Reactive groups: 0

Topological Properties
Globularity: 0.0360474	Sterimol/B1: 3.09586	Sterimol/B2: 3.23621	Sterimol/B3: 3.86004
Sterimol/B4: 5.56896	Sterimol/L: 18.7286

Surface and Volume Properties
Accessible surface: 585.118	Positive charged surface: 400.094	Negative charged surface: 179.349	Volume: 308.125
Hydrophobic surface: 438.802	Hydrophilic surface: 146.316

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.