MMsINC Database Search


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MMsINC code: MMs00025987

Type: Neutral
Formula: C₁₁H₂₁N₃O₂

SMILES:

O=C(N)C1NCCN(C1)C(=O)CC(C)(C)C

InChI:

InChI=1/C11H21N3O2/c1-11(2,3)6-9(15)14-5-4-13-8(7-14)10(12)16/h8,13H,4-7H2,1-3H3,(H2,12,16)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8167 kcal/mol

Physical Properties
Molecular Weight: 227.308 g/mol	logS: -1.60625	SlogP: -0.2917	Reactive groups: 0

Topological Properties
Globularity: 0.102534	Sterimol/B1: 2.40967	Sterimol/B2: 2.80795	Sterimol/B3: 4.77856
Sterimol/B4: 5.88251	Sterimol/L: 13.4505

Surface and Volume Properties
Accessible surface: 451.065	Positive charged surface: 339.275	Negative charged surface: 111.79	Volume: 230.25
Hydrophobic surface: 260.124	Hydrophilic surface: 190.941

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.