MMsINC Database Search


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MMsINC code: MMs02697086

Type: Neutral
Formula: C₂₀H₂₅N₃

SMILES:

n1c2c(n(C(CC)C)c1Nc1c(cccc1C)CC)cccc2

InChI:

InChI=1/C20H25N3/c1-5-15(4)23-18-13-8-7-12-17(18)21-20(23)22-19-14(3)10-9-11-16(19)6-2/h7-13,15H,5-6H2,1-4H3,(H,21,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1756 kcal/mol

Physical Properties
Molecular Weight: 307.441 g/mol	logS: -5.613	SlogP: 5.71719	Reactive groups: 0

Topological Properties
Globularity: 0.333447	Sterimol/B1: 2.32531	Sterimol/B2: 5.12319	Sterimol/B3: 6.66771
Sterimol/B4: 7.84126	Sterimol/L: 13.7395

Surface and Volume Properties
Accessible surface: 560.766	Positive charged surface: 341.087	Negative charged surface: 219.679	Volume: 329.125
Hydrophobic surface: 494.224	Hydrophilic surface: 66.542

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.