MMsINC Database Search


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MMsINC code: MMs02335380

Type: Neutral
Formula: C₁₇H₂₁N

SMILES:

N(CCc1ccccc1)CCCc1ccccc1

InChI:

InChI=1/C17H21N/c1-3-8-16(9-4-1)12-7-14-18-15-13-17-10-5-2-6-11-17/h1-6,8-11,18H,7,12-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.395 kcal/mol

Physical Properties
Molecular Weight: 239.362 g/mol	logS: -3.21799	SlogP: 3.45144	Reactive groups: 0

Topological Properties
Globularity: 0.0308928	Sterimol/B1: 2.66079	Sterimol/B2: 3.61497	Sterimol/B3: 3.6498
Sterimol/B4: 3.80231	Sterimol/L: 18.6733

Surface and Volume Properties
Accessible surface: 544.952	Positive charged surface: 347.379	Negative charged surface: 197.572	Volume: 272.5
Hydrophobic surface: 526.65	Hydrophilic surface: 18.302

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02335381
NCID-ZINC01707035