MMsINC Database Search


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MMsINC code: MMs00091837

Type: Neutral
Formula: C₁₈H₂₁N₃O₃

SMILES:

O(CC(=O)N1CCN(CC1)c1ncccc1)c1ccccc1OC

InChI:

InChI=1/C18H21N3O3/c1-23-15-6-2-3-7-16(15)24-14-18(22)21-12-10-20(11-13-21)17-8-4-5-9-19-17/h2-9H,10-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.704 kcal/mol

Physical Properties
Molecular Weight: 327.384 g/mol	logS: -2.47593	SlogP: 1.8178	Reactive groups: 0

Topological Properties
Globularity: 0.0408108	Sterimol/B1: 2.57157	Sterimol/B2: 2.7884	Sterimol/B3: 4.47015
Sterimol/B4: 7.01036	Sterimol/L: 18.2455

Surface and Volume Properties
Accessible surface: 597.774	Positive charged surface: 438.309	Negative charged surface: 159.465	Volume: 316.75
Hydrophobic surface: 527.457	Hydrophilic surface: 70.317

Pharmacophoric Properties
Hydrogen bond donors: 0	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.