MMsINC Database Search


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MMsINC code: MMs02303300

Type: Tautomer
Formula: C₁₇H₂₂N₂

SMILES:

N(C)(C)c1ccc(cc1)C(NC)Cc1ccccc1

InChI:

InChI=1/C17H22N2/c1-18-17(13-14-7-5-4-6-8-14)15-9-11-16(12-10-15)19(2)3/h4-12,17-18H,13H2,1-3H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0166 kcal/mol

Physical Properties
Molecular Weight: 254.377 g/mol	logS: -2.88216	SlogP: 3.35127	Reactive groups: 0

Topological Properties
Globularity: 0.0798513	Sterimol/B1: 2.08332	Sterimol/B2: 2.53534	Sterimol/B3: 5.32779
Sterimol/B4: 5.7688	Sterimol/L: 16.171

Surface and Volume Properties
Accessible surface: 528.168	Positive charged surface: 393.508	Negative charged surface: 134.66	Volume: 283.875
Hydrophobic surface: 523.412	Hydrophilic surface: 4.756

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

search links for this molecule:

Parent related molecule:

MMs02303299
NCID-ZINC01667132