MMsINC Database Search


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MMsINC code: MMs03169060

Type: Neutral
Formula: C₁₇H₂₁N₃

SMILES:

N(C)(C)c1cc(C)c(N=Nc2ccc(cc2)CC)cc1

InChI:

InChI=1/C17H21N3/c1-5-14-6-8-15(9-7-14)18-19-17-11-10-16(20(3)4)12-13(17)2/h6-12H,5H2,1-4H3/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.818 kcal/mol

Physical Properties
Molecular Weight: 267.376 g/mol	logS: -4.3547	SlogP: 5.03879	Reactive groups: 0

Topological Properties
Globularity: 0.0158335	Sterimol/B1: 2.01813	Sterimol/B2: 3.44838	Sterimol/B3: 4.2102
Sterimol/B4: 4.71577	Sterimol/L: 18.3095

Surface and Volume Properties
Accessible surface: 553.628	Positive charged surface: 383.237	Negative charged surface: 170.39	Volume: 289.25
Hydrophobic surface: 530.098	Hydrophilic surface: 23.53

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.