MMsINC Database Search


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MMsINC code: MMs00242121

Type: Neutral
Formula: C₁₇H₂₅N₃O₂

SMILES:

O=C(NCC(C)C)C1N(CCC1)C(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C17H25N3O2/c1-12(2)11-18-16(21)15-5-4-10-20(15)17(22)19-14-8-6-13(3)7-9-14/h6-9,12,15H,4-5,10-11H2,1-3H3,(H,18,21)(H,19,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6676 kcal/mol

Physical Properties
Molecular Weight: 303.406 g/mol	logS: -3.25182	SlogP: 2.76352	Reactive groups: 0

Topological Properties
Globularity: 0.0668027	Sterimol/B1: 2.33709	Sterimol/B2: 3.30474	Sterimol/B3: 3.53929
Sterimol/B4: 9.10283	Sterimol/L: 16.7342

Surface and Volume Properties
Accessible surface: 607.677	Positive charged surface: 418.601	Negative charged surface: 189.077	Volume: 313.25
Hydrophobic surface: 511.07	Hydrophilic surface: 96.607

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.