MMsINC Database Search


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MMsINC code: MMs03751454

Type: Neutral
Formula: C₁₈H₂₁N₃

SMILES:

[nH]1c2c(cccc2)c(C(Nc2ncccc2)C(C)C)c1C

InChI:

InChI=1/C18H21N3/c1-12(2)18(21-16-10-6-7-11-19-16)17-13(3)20-15-9-5-4-8-14(15)17/h4-12,18,20H,1-3H3,(H,19,21)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6094 kcal/mol

Physical Properties
Molecular Weight: 279.387 g/mol	logS: -3.3364	SlogP: 4.77602	Reactive groups: 0

Topological Properties
Globularity: 0.209445	Sterimol/B1: 2.23714	Sterimol/B2: 2.44029	Sterimol/B3: 6.18185
Sterimol/B4: 8.01096	Sterimol/L: 14.3698

Surface and Volume Properties
Accessible surface: 516.33	Positive charged surface: 327.327	Negative charged surface: 187.23	Volume: 291.25
Hydrophobic surface: 430.381	Hydrophilic surface: 85.949

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.