MMsINC Database Search


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MMsINC code: MMs00345024

Type: Neutral
Formula: C₁₈H₂₁N₃O₂

SMILES:

O(CC)c1ccc(cc1)C(=O)N1CCN(CC1)c1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.899 kcal/mol

Physical Properties
Molecular Weight: 311.385 g/mol	logS: -2.72632	SlogP: 2.4427	Reactive groups: 0

Topological Properties
Globularity: 0.0601766	Sterimol/B1: 3.25652	Sterimol/B2: 3.69685	Sterimol/B3: 3.81757
Sterimol/B4: 7.19463	Sterimol/L: 17.7421

Surface and Volume Properties
Accessible surface: 590.724	Positive charged surface: 418.392	Negative charged surface: 172.332	Volume: 310.375
Hydrophobic surface: 502.236	Hydrophilic surface: 88.488

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.