MMsINC Database Search


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MMsINC code: MMs03051671

Type: Neutral
Formula: C₁₇H₂₄N₂

SMILES:

n12c(CCNC1)c(c1cc(ccc12)C(CCC)C)C

InChI:

InChI=1/C17H24N2/c1-4-5-12(2)14-6-7-17-15(10-14)13(3)16-8-9-18-11-19(16)17/h6-7,10,12,18H,4-5,8-9,11H2,1-3H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4244 kcal/mol

Physical Properties
Molecular Weight: 256.393 g/mol	logS: -4.07329	SlogP: 4.22289	Reactive groups: 0

Topological Properties
Globularity: 0.0707035	Sterimol/B1: 2.44326	Sterimol/B2: 3.93514	Sterimol/B3: 5.16021
Sterimol/B4: 5.78125	Sterimol/L: 16.3626

Surface and Volume Properties
Accessible surface: 526.032	Positive charged surface: 386.402	Negative charged surface: 134.095	Volume: 283.375
Hydrophobic surface: 438.755	Hydrophilic surface: 87.277

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

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Ions/Tautomers related molecules: no related molecules available.