MMsINC Database Search


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MMsINC code: MMs02468883

Type: Neutral
Formula: C₁₁H₁₈N₂O

SMILES:

O(C)c1cc(N)ccc1N(CC)CC

InChI:

InChI=1/C11H18N2O/c1-4-13(5-2)10-7-6-9(12)8-11(10)14-3/h6-8H,4-5,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.362 kcal/mol

Physical Properties
Molecular Weight: 194.278 g/mol	logS: -1.73797	SlogP: 2.1236	Reactive groups: 0

Topological Properties
Globularity: 0.255984	Sterimol/B1: 2.39172	Sterimol/B2: 4.82833	Sterimol/B3: 5.14466
Sterimol/B4: 6.06939	Sterimol/L: 11.5182

Surface and Volume Properties
Accessible surface: 425.428	Positive charged surface: 333.097	Negative charged surface: 92.3319	Volume: 211.875
Hydrophobic surface: 307.213	Hydrophilic surface: 118.215

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.