MMsINC Database Search


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MMsINC code: MMs00576200

Type: Neutral
Formula: C₁₅H₂₃N₃O

SMILES:

O=C1NC(NN1c1ccccc1)(CC(CC)C)CC

InChI:

InChI=1/C15H23N3O/c1-4-12(3)11-15(5-2)16-14(19)18(17-15)13-9-7-6-8-10-13/h6-10,12,17H,4-5,11H2,1-3H3,(H,16,19)/t12-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3571 kcal/mol

Physical Properties
Molecular Weight: 261.369 g/mol	logS: -3.82791	SlogP: 3.2633	Reactive groups: 0

Topological Properties
Globularity: 0.145739	Sterimol/B1: 2.14196	Sterimol/B2: 3.56041	Sterimol/B3: 4.23289
Sterimol/B4: 8.81109	Sterimol/L: 13.0679

Surface and Volume Properties
Accessible surface: 493.881	Positive charged surface: 318.308	Negative charged surface: 175.573	Volume: 273
Hydrophobic surface: 383.053	Hydrophilic surface: 110.828

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: no related molecules available.