MMsINC Database Search


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MMsINC code: MMs02696907

Type: Neutral
Formula: C₁₈H₂₁N₃

SMILES:

n1c2c(n(C(C)C)c1Nc1cc(C)c(cc1)C)cccc2

InChI:

InChI=1/C18H21N3/c1-12(2)21-17-8-6-5-7-16(17)20-18(21)19-15-10-9-13(3)14(4)11-15/h5-12H,1-4H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4997 kcal/mol

Physical Properties
Molecular Weight: 279.387 g/mol	logS: -5.52291	SlogP: 5.07314	Reactive groups: 0

Topological Properties
Globularity: 0.065786	Sterimol/B1: 3.05905	Sterimol/B2: 4.12844	Sterimol/B3: 5.31987
Sterimol/B4: 5.80671	Sterimol/L: 14.5401

Surface and Volume Properties
Accessible surface: 545.918	Positive charged surface: 330.104	Negative charged surface: 215.814	Volume: 295
Hydrophobic surface: 486.333	Hydrophilic surface: 59.585

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.