MMsINC Database Search


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MMsINC code: MMs02699009

Type: Neutral
Formula: C₁₇H₂₂N₂

SMILES:

N(C)(C)c1ccc(NCc2ccc(cc2)CC)cc1

InChI:

InChI=1/C17H22N2/c1-4-14-5-7-15(8-6-14)13-18-16-9-11-17(12-10-16)19(2)3/h5-12,18H,4,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5349 kcal/mol

Physical Properties
Molecular Weight: 254.377 g/mol	logS: -3.86579	SlogP: 4.19347	Reactive groups: 0

Topological Properties
Globularity: 0.0337169	Sterimol/B1: 3.10281	Sterimol/B2: 3.60073	Sterimol/B3: 3.66715
Sterimol/B4: 4.41919	Sterimol/L: 18.6223

Surface and Volume Properties
Accessible surface: 554.953	Positive charged surface: 396.678	Negative charged surface: 158.275	Volume: 281.375
Hydrophobic surface: 512.22	Hydrophilic surface: 42.733

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.