MMsINC Database Search


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MMsINC code: MMs01807895

Type: Neutral
Formula: C₁₃H₂₃N₃O₂

SMILES:

O=C1NCCNC1CC(=O)N1CC(CC(C1)C)C

InChI:

InChI=1/C13H23N3O2/c1-9-5-10(2)8-16(7-9)12(17)6-11-13(18)15-4-3-14-11/h9-11,14H,3-8H2,1-2H3,(H,15,18)/t9-,10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4398 kcal/mol

Physical Properties
Molecular Weight: 253.346 g/mol	logS: -0.78508	SlogP: -0.031	Reactive groups: 0

Topological Properties
Globularity: 0.0697263	Sterimol/B1: 2.08742	Sterimol/B2: 2.22141	Sterimol/B3: 4.62386
Sterimol/B4: 6.03428	Sterimol/L: 14.6494

Surface and Volume Properties
Accessible surface: 480.554	Positive charged surface: 381.152	Negative charged surface: 99.4014	Volume: 256.125
Hydrophobic surface: 334.412	Hydrophilic surface: 146.142

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

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: no related molecules available.