MMsINC Database Search


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MMsINC code: MMs02172665

Type: Neutral
Formula: C₁₅H₂₃N₃O

SMILES:

O=C1NC(NN1c1ccccc1)(CCCCCC)C

InChI:

InChI=1/C15H23N3O/c1-3-4-5-9-12-15(2)16-14(19)18(17-15)13-10-7-6-8-11-13/h6-8,10-11,17H,3-5,9,12H2,1-2H3,(H,16,19)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3767 kcal/mol

Physical Properties
Molecular Weight: 261.369 g/mol	logS: -4.14136	SlogP: 3.4074	Reactive groups: 0

Topological Properties
Globularity: 0.0566875	Sterimol/B1: 3.44113	Sterimol/B2: 3.85879	Sterimol/B3: 4.45913
Sterimol/B4: 4.77831	Sterimol/L: 18.1128

Surface and Volume Properties
Accessible surface: 538.42	Positive charged surface: 366.131	Negative charged surface: 172.289	Volume: 276.5
Hydrophobic surface: 426.123	Hydrophilic surface: 112.297

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