MMsINC Database Search


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MMsINC code: MMs02279782

Type: Neutral
Formula: C₁₃H₂₀N₄O

SMILES:

O=C(N1N(CCC1NN(C)C)c1ccccc1)C

InChI:

InChI=1/C13H20N4O/c1-11(18)17-13(14-15(2)3)9-10-16(17)12-7-5-4-6-8-12/h4-8,13-14H,9-10H2,1-3H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.317 kcal/mol

Physical Properties
Molecular Weight: 248.33 g/mol	logS: -0.85079	SlogP: 1.0525	Reactive groups: 0

Topological Properties
Globularity: 0.0794342	Sterimol/B1: 2.33899	Sterimol/B2: 2.53476	Sterimol/B3: 4.35885
Sterimol/B4: 6.11286	Sterimol/L: 14.6115

Surface and Volume Properties
Accessible surface: 477.469	Positive charged surface: 368.721	Negative charged surface: 108.748	Volume: 256.625
Hydrophobic surface: 429.531	Hydrophilic surface: 47.938

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.