MMsINC Database Search


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MMsINC code: MMs01183787

Type: Neutral
Formula: C₁₈H₂₁N₅O

SMILES:

O=C(N(Cc1[nH]ccn1)CCc1ccccc1)c1nn(C)c(c1)C

InChI:

InChI=1/C18H21N5O/c1-14-12-16(21-22(14)2)18(24)23(13-17-19-9-10-20-17)11-8-15-6-4-3-5-7-15/h3-7,9-10,12H,8,11,13H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1452 kcal/mol

Physical Properties
Molecular Weight: 323.4 g/mol	logS: -2.25469	SlogP: 2.96229	Reactive groups: 0

Topological Properties
Globularity: 0.122589	Sterimol/B1: 2.38489	Sterimol/B2: 3.7718	Sterimol/B3: 3.84392
Sterimol/B4: 11.4674	Sterimol/L: 13.2706

Surface and Volume Properties
Accessible surface: 579.861	Positive charged surface: 384.337	Negative charged surface: 195.524	Volume: 323.375
Hydrophobic surface: 470.453	Hydrophilic surface: 109.408

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.