MMsINC Database Search


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MMsINC code: MMs02903528

Type: Neutral
Formula: C₁₈H₁₉N₃O₃

SMILES:

OC(=O)c1ncccc1C(=O)N1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C18H19N3O3/c22-17(15-7-4-8-19-16(15)18(23)24)21-11-9-20(10-12-21)13-14-5-2-1-3-6-14/h1-8H,9-13H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.518 kcal/mol

Physical Properties
Molecular Weight: 325.368 g/mol	logS: -2.10383	SlogP: 2.0042	Reactive groups: 0

Topological Properties
Globularity: 0.124509	Sterimol/B1: 3.10998	Sterimol/B2: 3.92949	Sterimol/B3: 3.99814
Sterimol/B4: 6.6243	Sterimol/L: 14.6917

Surface and Volume Properties
Accessible surface: 555.537	Positive charged surface: 382.58	Negative charged surface: 172.957	Volume: 308.25
Hydrophobic surface: 425.47	Hydrophilic surface: 130.067

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.