MMsINC Database Search


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MMsINC code: MMs00876132

Type: Neutral
Formula: C₁₆H₂₁N₃O₃

SMILES:

OC(=O)c1n(c2c(cccc2)c1CC(=O)NCCN(C)C)C

InChI:

InChI=1/C16H21N3O3/c1-18(2)9-8-17-14(20)10-12-11-6-4-5-7-13(11)19(3)15(12)16(21)22/h4-7H,8-10H2,1-3H3,(H,17,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0764 kcal/mol

Physical Properties
Molecular Weight: 303.362 g/mol	logS: -1.7966	SlogP: 1.45597	Reactive groups: 0

Topological Properties
Globularity: 0.0553593	Sterimol/B1: 2.54177	Sterimol/B2: 4.24818	Sterimol/B3: 4.52026
Sterimol/B4: 7.3812	Sterimol/L: 16.0322

Surface and Volume Properties
Accessible surface: 571.431	Positive charged surface: 434.038	Negative charged surface: 133.769	Volume: 299.625
Hydrophobic surface: 447.533	Hydrophilic surface: 123.898

Pharmacophoric Properties
Hydrogen bond donors: 3	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.