MMsINC Database Search


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MMsINC code: MMs02170866

Type: Neutral
Formula: C₁₈H₂₅N₅O

SMILES:

O=C(NCc1ccc(N2CCN(CC2)C)cc1)c1nn(C)c(c1)C

InChI:

InChI=1/C18H25N5O/c1-14-12-17(20-22(14)3)18(24)19-13-15-4-6-16(7-5-15)23-10-8-21(2)9-11-23/h4-7,12H,8-11,13H2,1-3H3,(H,19,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.764 kcal/mol

Physical Properties
Molecular Weight: 327.432 g/mol	logS: -2.06941	SlogP: 2.03592	Reactive groups: 0

Topological Properties
Globularity: 0.0392827	Sterimol/B1: 3.61636	Sterimol/B2: 3.81144	Sterimol/B3: 4.04999
Sterimol/B4: 5.22475	Sterimol/L: 20.2183

Surface and Volume Properties
Accessible surface: 635.224	Positive charged surface: 488.534	Negative charged surface: 146.69	Volume: 333.875
Hydrophobic surface: 538.495	Hydrophilic surface: 96.729

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

MMs02170867
MAYBRIDGE-ZINC04362548