MMsINC Database Search


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MMsINC code: MMs02621321

Type: Neutral
Formula: C₁₈H₁₇N₃O₃

SMILES:

O(C)c1cc2NC(=O)C(=Cc2cc1)CN(C(=O)c1ncccc1)C

InChI:

InChI=1/C18H17N3O3/c1-21(18(23)15-5-3-4-8-19-15)11-13-9-12-6-7-14(24-2)10-16(12)20-17(13)22/h3-10H,11H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7649 kcal/mol

Physical Properties
Molecular Weight: 323.352 g/mol	logS: -3.00442	SlogP: 2.1979	Reactive groups: 0

Topological Properties
Globularity: 0.0783381	Sterimol/B1: 3.02377	Sterimol/B2: 3.12553	Sterimol/B3: 4.3647
Sterimol/B4: 7.01044	Sterimol/L: 17.2566

Surface and Volume Properties
Accessible surface: 548.717	Positive charged surface: 388.94	Negative charged surface: 159.777	Volume: 303.875
Hydrophobic surface: 443.511	Hydrophilic surface: 105.206

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.