MMsINC Database Search


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MMsINC code: MMs00070665

Type: Neutral
Formula: C₁₈H₂₁N₃O₃

SMILES:

O(C)c1cc(ccc1OC)C(=O)N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C18H21N3O3/c1-23-15-7-6-14(13-16(15)24-2)18(22)21-11-9-20(10-12-21)17-5-3-4-8-19-17/h3-8,13H,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.344 kcal/mol

Physical Properties
Molecular Weight: 327.384 g/mol	logS: -2.44949	SlogP: 2.0612	Reactive groups: 0

Topological Properties
Globularity: 0.128864	Sterimol/B1: 2.15709	Sterimol/B2: 4.22712	Sterimol/B3: 4.53313
Sterimol/B4: 7.18742	Sterimol/L: 16.7333

Surface and Volume Properties
Accessible surface: 588.301	Positive charged surface: 459.325	Negative charged surface: 128.976	Volume: 315.625
Hydrophobic surface: 517.054	Hydrophilic surface: 71.247

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.