MMsINC Database Search


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MMsINC code: MMs03806697

Type: Neutral
Formula: C₁₃H₂₂N₃O₂-

SMILES:

OC(C[NH-])CN(Cc1ccccc1)CC(O)CN

InChI:

InChI=1/C13H22N3O2/c14-6-12(17)9-16(10-13(18)7-15)8-11-4-2-1-3-5-11/h1-5,12-14,17-18H,6-10,15H2/q-1/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6141 kcal/mol

Physical Properties
Molecular Weight: 252.338 g/mol	logS: -0.25836	SlogP: -0.2816	Reactive groups: 0

Topological Properties
Globularity: 0.208638	Sterimol/B1: 2.59013	Sterimol/B2: 3.74717	Sterimol/B3: 4.12297
Sterimol/B4: 7.1153	Sterimol/L: 13.8512

Surface and Volume Properties
Accessible surface: 496.286	Positive charged surface: 348.979	Negative charged surface: 147.307	Volume: 259.375
Hydrophobic surface: 296.436	Hydrophilic surface: 199.85

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 1	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: no related molecules available.