MMsINC Database Search


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MMsINC code: MMs03473111

Type: Neutral
Formula: C₁₇H₂₁N₃O₂

SMILES:

o1cc(nc1-c1ccccc1N)C(=O)NC1CCC(CC1)C

InChI:

InChI=1/C17H21N3O2/c1-11-6-8-12(9-7-11)19-16(21)15-10-22-17(20-15)13-4-2-3-5-14(13)18/h2-5,10-12H,6-9,18H2,1H3,(H,19,21)/t11-,12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7076 kcal/mol

Physical Properties
Molecular Weight: 299.374 g/mol	logS: -4.89136	SlogP: 3.2323	Reactive groups: 0

Topological Properties
Globularity: 0.0702238	Sterimol/B1: 2.28856	Sterimol/B2: 3.19339	Sterimol/B3: 4.38882
Sterimol/B4: 7.85662	Sterimol/L: 14.9159

Surface and Volume Properties
Accessible surface: 563.505	Positive charged surface: 371.031	Negative charged surface: 192.474	Volume: 295.375
Hydrophobic surface: 440.676	Hydrophilic surface: 122.829

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.