MMsINC Database Search


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MMsINC code: MMs01205148

Type: Neutral
Formula: C₁₇H₂₁N₃

SMILES:

n1c(nc2c(cccc2)c1NC1CCCCC1)C1CC1

InChI:

InChI=1/C17H21N3/c1-2-6-13(7-3-1)18-17-14-8-4-5-9-15(14)19-16(20-17)12-10-11-12/h4-5,8-9,12-13H,1-3,6-7,10-11H2,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4211 kcal/mol

Physical Properties
Molecular Weight: 267.376 g/mol	logS: -4.00707	SlogP: 4.2518	Reactive groups: 0

Topological Properties
Globularity: 0.0797575	Sterimol/B1: 2.56139	Sterimol/B2: 3.4634	Sterimol/B3: 3.53742
Sterimol/B4: 9.43525	Sterimol/L: 13.594

Surface and Volume Properties
Accessible surface: 531.288	Positive charged surface: 364.665	Negative charged surface: 161.087	Volume: 282.5
Hydrophobic surface: 457.913	Hydrophilic surface: 73.375

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.