MMsINC Database Search


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MMsINC code: MMs02676146

Type: Neutral
Formula: C₁₇H₂₁N₃

SMILES:

N(C)c1ccc(cc1C)C(=N)c1cc(C)c(NC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3321 kcal/mol

Physical Properties
Molecular Weight: 267.376 g/mol	logS: -3.57231	SlogP: 3.80301	Reactive groups: 0

Topological Properties
Globularity: 0.0518352	Sterimol/B1: 2.23905	Sterimol/B2: 2.27496	Sterimol/B3: 5.10623
Sterimol/B4: 7.25293	Sterimol/L: 16.8372

Surface and Volume Properties
Accessible surface: 532.125	Positive charged surface: 384.082	Negative charged surface: 148.043	Volume: 285.125
Hydrophobic surface: 458.998	Hydrophilic surface: 73.127

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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.