MMsINC Database Search


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MMsINC code: MMs01177254

Type: Neutral
Formula: C₁₇H₂₁N₃O

SMILES:

O=C(N(Cc1nccn1C)C1CCCc2c1cccc2)C

InChI:

InChI=1/C17H21N3O/c1-13(21)20(12-17-18-10-11-19(17)2)16-9-5-7-14-6-3-4-8-15(14)16/h3-4,6,8,10-11,16H,5,7,9,12H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6503 kcal/mol

Physical Properties
Molecular Weight: 283.375 g/mol	logS: -2.43119	SlogP: 3.56727	Reactive groups: 0

Topological Properties
Globularity: 0.147104	Sterimol/B1: 2.32367	Sterimol/B2: 3.70831	Sterimol/B3: 5.5763
Sterimol/B4: 5.844	Sterimol/L: 13.8251

Surface and Volume Properties
Accessible surface: 492.688	Positive charged surface: 349.278	Negative charged surface: 143.41	Volume: 287.875
Hydrophobic surface: 437.758	Hydrophilic surface: 54.93

Pharmacophoric Properties
Hydrogen bond donors: 0	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.