MMsINC Database Search


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MMsINC code: MMs02816137

Type: Neutral
Formula: C₁₈H₂₃N₃

SMILES:

n1(c2c(cc(N(C)C)cc2)c2cc(N(C)C)ccc12)CC

InChI:

InChI=1/C18H23N3/c1-6-21-17-9-7-13(19(2)3)11-15(17)16-12-14(20(4)5)8-10-18(16)21/h7-12H,6H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2782 kcal/mol

Physical Properties
Molecular Weight: 281.403 g/mol	logS: -3.5975	SlogP: 4.2128	Reactive groups: 0

Topological Properties
Globularity: 0.0299963	Sterimol/B1: 2.03405	Sterimol/B2: 2.56976	Sterimol/B3: 3.43874
Sterimol/B4: 9.44921	Sterimol/L: 14.9488

Surface and Volume Properties
Accessible surface: 545.742	Positive charged surface: 428.427	Negative charged surface: 107.137	Volume: 304.375
Hydrophobic surface: 522.85	Hydrophilic surface: 22.892

Pharmacophoric Properties
Hydrogen bond donors: 0	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.