MMsINC Database Search


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MMsINC code: MMs02987067

Type: Neutral
Formula: C₁₇H₂₂N₂

SMILES:

N(CC)c1ccc(cc1)Cc1ccc(NCC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1371 kcal/mol

Physical Properties
Molecular Weight: 254.377 g/mol	logS: -3.7486	SlogP: 4.14097	Reactive groups: 0

Topological Properties
Globularity: 0.0872439	Sterimol/B1: 2.36522	Sterimol/B2: 3.96724	Sterimol/B3: 4.15883
Sterimol/B4: 6.68076	Sterimol/L: 17.3185

Surface and Volume Properties
Accessible surface: 550.757	Positive charged surface: 384.627	Negative charged surface: 166.13	Volume: 283
Hydrophobic surface: 461.579	Hydrophilic surface: 89.178

Pharmacophoric Properties
Hydrogen bond donors: 2	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.