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MMsINC code: MMs01724878

Type: Neutral
Formula: C₁₀H₂₁N₃O

SMILES:

O=C(N(CC)CC)N1CCN(CC1)C

InChI:

InChI=1/C10H21N3O/c1-4-12(5-2)10(14)13-8-6-11(3)7-9-13/h4-9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.728 kcal/mol

Physical Properties
Molecular Weight: 199.298 g/mol	logS: -0.0935	SlogP: 0.6956	Reactive groups: 0

Topological Properties
Globularity: 0.0855792	Sterimol/B1: 3.01351	Sterimol/B2: 3.03577	Sterimol/B3: 3.28889
Sterimol/B4: 5.84811	Sterimol/L: 13.0939

Surface and Volume Properties
Accessible surface: 419.281	Positive charged surface: 355.815	Negative charged surface: 63.4655	Volume: 213
Hydrophobic surface: 348.206	Hydrophilic surface: 71.075

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs01724879
FDA-ZINC00001288