MMsINC Database Search


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MMsINC code: MMs01771839

Type: Neutral
Formula: C₁₂H₂₅N₃O₂

SMILES:

OC1CCCNC1CN1CCN(CC1)CCO

InChI:

InChI=1/C12H25N3O2/c16-9-8-14-4-6-15(7-5-14)10-11-12(17)2-1-3-13-11/h11-13,16-17H,1-10H2/t11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.799 kcal/mol

Physical Properties
Molecular Weight: 243.351 g/mol	logS: 0.5506	SlogP: -1.2908	Reactive groups: 0

Topological Properties
Globularity: 0.107563	Sterimol/B1: 2.72267	Sterimol/B2: 3.12277	Sterimol/B3: 4.2127
Sterimol/B4: 5.04644	Sterimol/L: 14.3408

Surface and Volume Properties
Accessible surface: 486.735	Positive charged surface: 432.726	Negative charged surface: 54.0088	Volume: 251.875
Hydrophobic surface: 377.649	Hydrophilic surface: 109.086

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01771840
IBS-ZINC01701860