MMsINC Database Search


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MMsINC code: MMs02427630

Type: Neutral
Formula: C₁₇H₂₁N₃

SMILES:

N(C)(C)c1ccc(N=Nc2ccc(cc2)C(C)C)cc1

InChI:

InChI=1/C17H21N3/c1-13(2)14-5-7-15(8-6-14)18-19-16-9-11-17(12-10-16)20(3)4/h5-13H,1-4H3/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6063 kcal/mol

Physical Properties
Molecular Weight: 267.376 g/mol	logS: -4.70945	SlogP: 5.2914	Reactive groups: 0

Topological Properties
Globularity: 0.020979	Sterimol/B1: 2.35849	Sterimol/B2: 3.47376	Sterimol/B3: 4.63128
Sterimol/B4: 4.88759	Sterimol/L: 18.139

Surface and Volume Properties
Accessible surface: 561.63	Positive charged surface: 387.83	Negative charged surface: 173.8	Volume: 290
Hydrophobic surface: 521.887	Hydrophilic surface: 39.743

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.