MMsINC Database Search


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MMsINC code: MMs03920599

Type: Neutral
Formula: C₂₁H₂₅N₃

SMILES:

n1c2c(cccc2)c(NCCN(C)C)cc1-c1ccc(cc1)CC

InChI:

InChI=1/C21H25N3/c1-4-16-9-11-17(12-10-16)20-15-21(22-13-14-24(2)3)18-7-5-6-8-19(18)23-20/h5-12,15H,4,13-14H2,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.237 kcal/mol

Physical Properties
Molecular Weight: 319.452 g/mol	logS: -5.05209	SlogP: 4.43767	Reactive groups: 0

Topological Properties
Globularity: 0.0284886	Sterimol/B1: 2.38808	Sterimol/B2: 3.75104	Sterimol/B3: 3.81234
Sterimol/B4: 10.189	Sterimol/L: 16.4896

Surface and Volume Properties
Accessible surface: 628.89	Positive charged surface: 434.959	Negative charged surface: 183.573	Volume: 342.5
Hydrophobic surface: 573.236	Hydrophilic surface: 55.654

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

MMs03920600
SIAL-ZINC04542550