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MMsINC code: MMs03333184

Type: Neutral
Formula: C₁₁H₂₁N₃O

SMILES:

O=C(NC1CC1)CN1CCN(CC1)CC

InChI:

InChI=1/C11H21N3O/c1-2-13-5-7-14(8-6-13)9-11(15)12-10-3-4-10/h10H,2-9H2,1H3,(H,12,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7465 kcal/mol

Physical Properties
Molecular Weight: 211.309 g/mol	logS: -0.58732	SlogP: -0.0975	Reactive groups: 0

Topological Properties
Globularity: 0.0473295	Sterimol/B1: 2.3165	Sterimol/B2: 2.67506	Sterimol/B3: 3.35677
Sterimol/B4: 5.72095	Sterimol/L: 15.2427

Surface and Volume Properties
Accessible surface: 465.231	Positive charged surface: 378.259	Negative charged surface: 86.9718	Volume: 226.5
Hydrophobic surface: 353.925	Hydrophilic surface: 111.306

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs03333185
PUBCHEM-ZINC05644187