MMsINC Database Search


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MMsINC code: MMs00498887

Type: Neutral
Formula: C₁₈H₂₁N₃O₂

SMILES:

O(C)c1ccc(NC(=O)c2cccnc2N2CCCCC2)cc1

InChI:

InChI=1/C18H21N3O2/c1-23-15-9-7-14(8-10-15)20-18(22)16-6-5-11-19-17(16)21-12-3-2-4-13-21/h5-11H,2-4,12-13H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.242 kcal/mol

Physical Properties
Molecular Weight: 311.385 g/mol	logS: -3.13993	SlogP: 3.3328	Reactive groups: 0

Topological Properties
Globularity: 0.0764575	Sterimol/B1: 3.08675	Sterimol/B2: 3.77243	Sterimol/B3: 4.38447
Sterimol/B4: 8.09228	Sterimol/L: 14.9487

Surface and Volume Properties
Accessible surface: 573.099	Positive charged surface: 432.051	Negative charged surface: 141.048	Volume: 308
Hydrophobic surface: 527.039	Hydrophilic surface: 46.06

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.