MMsINC Database Search


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MMsINC code: MMs01749026

Type: Neutral
Formula: C₁₈H₂₁N₃O

SMILES:

o1c2c(nc(nc2N2CCCCC2C)CC)c2c1cccc2

InChI:

InChI=1/C18H21N3O/c1-3-15-19-16-13-9-4-5-10-14(13)22-17(16)18(20-15)21-11-7-6-8-12(21)2/h4-5,9-10,12H,3,6-8,11H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5676 kcal/mol

Physical Properties
Molecular Weight: 295.386 g/mol	logS: -5.06264	SlogP: 4.31717	Reactive groups: 0

Topological Properties
Globularity: 0.144883	Sterimol/B1: 2.5547	Sterimol/B2: 3.93205	Sterimol/B3: 4.41204
Sterimol/B4: 9.61493	Sterimol/L: 14.5844

Surface and Volume Properties
Accessible surface: 549.996	Positive charged surface: 383.998	Negative charged surface: 160.52	Volume: 299.25
Hydrophobic surface: 475.641	Hydrophilic surface: 74.355

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.