MMsINC Database Search


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MMsINC code: MMs00077768

Type: Neutral
Formula: C₁₈H₂₁N₃O₂

SMILES:

O(CC(=O)N1CCN(CC1)c1ncccc1)c1cc(ccc1)C

InChI:

InChI=1/C18H21N3O2/c1-15-5-4-6-16(13-15)23-14-18(22)21-11-9-20(10-12-21)17-7-2-3-8-19-17/h2-8,13H,9-12,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.007 kcal/mol

Physical Properties
Molecular Weight: 311.385 g/mol	logS: -2.89947	SlogP: 2.11762	Reactive groups: 0

Topological Properties
Globularity: 0.0396995	Sterimol/B1: 2.79207	Sterimol/B2: 4.1743	Sterimol/B3: 4.65532
Sterimol/B4: 4.94228	Sterimol/L: 18.9148

Surface and Volume Properties
Accessible surface: 589.721	Positive charged surface: 405.44	Negative charged surface: 184.281	Volume: 310.875
Hydrophobic surface: 525.455	Hydrophilic surface: 64.266

Pharmacophoric Properties
Hydrogen bond donors: 0	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.