MMsINC Database Search


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MMsINC code: MMs02549166

Type: Neutral
Formula: C₁₁H₂₁N₃

SMILES:

n1ccn(CCCC)c1CNC(C)C

InChI:

InChI=1/C11H21N3/c1-4-5-7-14-8-6-12-11(14)9-13-10(2)3/h6,8,10,13H,4-5,7,9H2,1-3H3


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.7663 kcal/mol

Physical Properties
Molecular Weight: 195.31 g/mol	logS: -1.15405	SlogP: 2.714	Reactive groups: 0

Topological Properties
Globularity: 0.10096	Sterimol/B1: 2.39668	Sterimol/B2: 2.83041	Sterimol/B3: 3.80689
Sterimol/B4: 8.51353	Sterimol/L: 12.6817

Surface and Volume Properties
Accessible surface: 455.328	Positive charged surface: 346.055	Negative charged surface: 109.273	Volume: 226.5
Hydrophobic surface: 341.363	Hydrophilic surface: 113.965

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02549167
OAKWOOD-ZINC04243945