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MMsINC code: MMs02874041

Type: Neutral
Formula: C₁₅H₂₁N₃O

SMILES:

O=C(NNC(CC(C)C)C)c1[nH]c2c(c1)cccc2

InChI:

InChI=1/C15H21N3O/c1-10(2)8-11(3)17-18-15(19)14-9-12-6-4-5-7-13(12)16-14/h4-7,9-11,16-17H,8H2,1-3H3,(H,18,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9252 kcal/mol

Physical Properties
Molecular Weight: 259.353 g/mol	logS: -3.55775	SlogP: 2.8369	Reactive groups: 0

Topological Properties
Globularity: 0.115193	Sterimol/B1: 3.18213	Sterimol/B2: 3.93207	Sterimol/B3: 4.76926
Sterimol/B4: 5.09239	Sterimol/L: 15.6305

Surface and Volume Properties
Accessible surface: 531.782	Positive charged surface: 321.541	Negative charged surface: 204.289	Volume: 271.5
Hydrophobic surface: 393.411	Hydrophilic surface: 138.371

Pharmacophoric Properties
Hydrogen bond donors: 3	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.