MMsINC Database Search


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MMsINC code: MMs01173513

Type: Neutral
Formula: C₁₇H₂₁N₃O₂

SMILES:

o1nc(nc1C1CCN(CC1)C(=O)CCC)-c1ccccc1

InChI:

InChI=1/C17H21N3O2/c1-2-6-15(21)20-11-9-14(10-12-20)17-18-16(19-22-17)13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8883 kcal/mol

Physical Properties
Molecular Weight: 299.374 g/mol	logS: -4.43663	SlogP: 3.2427	Reactive groups: 0

Topological Properties
Globularity: 0.0440323	Sterimol/B1: 2.45294	Sterimol/B2: 3.07373	Sterimol/B3: 3.66223
Sterimol/B4: 5.76162	Sterimol/L: 19.735

Surface and Volume Properties
Accessible surface: 568.667	Positive charged surface: 377.488	Negative charged surface: 191.179	Volume: 299.25
Hydrophobic surface: 471.716	Hydrophilic surface: 96.951

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.