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MMsINC code: MMs02005945

Type: Neutral
Formula: C₁₀H₂₁N₃O

SMILES:

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

InChI:

InChI=1/C10H21N3O/c1-3-9(2)12-4-6-13(7-5-12)10(14)8-11/h9H,3-8,11H2,1-2H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7661 kcal/mol

Physical Properties
Molecular Weight: 199.298 g/mol	logS: -0.2514	SlogP: -0.1122	Reactive groups: 0

Topological Properties
Globularity: 0.165199	Sterimol/B1: 2.39825	Sterimol/B2: 2.86376	Sterimol/B3: 4.83473
Sterimol/B4: 4.8534	Sterimol/L: 12.802

Surface and Volume Properties
Accessible surface: 424.819	Positive charged surface: 340.003	Negative charged surface: 84.8169	Volume: 213.875
Hydrophobic surface: 283.212	Hydrophilic surface: 141.607

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02005946
IFLAB-ZINC03866452