MMsINC Database Search


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MMsINC code: MMs02132440

Type: Neutral
Formula: C₁₈H₂₁N₃O₂

SMILES:

O=C(Nc1cc2c(nc(cc2)C)cc1)C1CCN(CC1)C(=O)C

InChI:

InChI=1/C18H21N3O2/c1-12-3-4-15-11-16(5-6-17(15)19-12)20-18(23)14-7-9-21(10-8-14)13(2)22/h3-6,11,14H,7-10H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9317 kcal/mol

Physical Properties
Molecular Weight: 311.385 g/mol	logS: -2.8717	SlogP: 2.74022	Reactive groups: 0

Topological Properties
Globularity: 0.0401131	Sterimol/B1: 3.36046	Sterimol/B2: 3.7256	Sterimol/B3: 3.7904
Sterimol/B4: 5.63659	Sterimol/L: 18.5718

Surface and Volume Properties
Accessible surface: 574.177	Positive charged surface: 378.915	Negative charged surface: 189.988	Volume: 307.125
Hydrophobic surface: 483.53	Hydrophilic surface: 90.647

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.