MMsINC Database Search


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MMsINC code: MMs03451464

Type: Neutral
Formula: C₁₅H₂₁N₃-2

SMILES:

n1c(cccc1C1[N-]CCCC1)C1[N-]CCCC1

InChI:

InChI=1/C15H21N3/c1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13/h5,8-9,12-13H,1-4,6-7,10-11H2/q-2/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6865 kcal/mol

Physical Properties
Molecular Weight: 243.354 g/mol	logS: -1.47066	SlogP: 4.47	Reactive groups: 0

Topological Properties
Globularity: 0.0918688	Sterimol/B1: 2.56475	Sterimol/B2: 3.42775	Sterimol/B3: 3.4306
Sterimol/B4: 7.43011	Sterimol/L: 13.1305

Surface and Volume Properties
Accessible surface: 500.114	Positive charged surface: 360.408	Negative charged surface: 139.707	Volume: 261.5
Hydrophobic surface: 479.431	Hydrophilic surface: 20.683

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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.