MMsINC Database Search


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MMsINC code: MMs00834957

Type: Neutral
Formula: C₁₄H₁₉N₃O

SMILES:

O=C(n1c2cc(C)c(cc2nc1)C)N(CC)CC

InChI:

InChI=1/C14H19N3O/c1-5-16(6-2)14(18)17-9-15-12-7-10(3)11(4)8-13(12)17/h7-9H,5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7105 kcal/mol

Physical Properties
Molecular Weight: 245.326 g/mol	logS: -3.42339	SlogP: 2.96304	Reactive groups: 0

Topological Properties
Globularity: 0.104863	Sterimol/B1: 2.49688	Sterimol/B2: 3.27574	Sterimol/B3: 5.0134
Sterimol/B4: 5.07887	Sterimol/L: 14.0788

Surface and Volume Properties
Accessible surface: 476.118	Positive charged surface: 314.424	Negative charged surface: 161.694	Volume: 253
Hydrophobic surface: 381.915	Hydrophilic surface: 94.203

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.