MMsINC Database Search


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MMsINC code: MMs01733315

Type: Neutral
Formula: C₁₈H₂₅N₅O

SMILES:

O=C(N\N=C\c1ccc(N(CC)CC)cc1)c1[nH]nc(c1)C(C)C

InChI:

InChI=1/C18H25N5O/c1-5-23(6-2)15-9-7-14(8-10-15)12-19-22-18(24)17-11-16(13(3)4)20-21-17/h7-13H,5-6H2,1-4H3,(H,20,21)(H,22,24)/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9074 kcal/mol

Physical Properties
Molecular Weight: 327.432 g/mol	logS: -3.42587	SlogP: 3.1432	Reactive groups: 0

Topological Properties
Globularity: 0.0204005	Sterimol/B1: 2.33486	Sterimol/B2: 2.5016	Sterimol/B3: 4.19029
Sterimol/B4: 6.81759	Sterimol/L: 20.458

Surface and Volume Properties
Accessible surface: 639.875	Positive charged surface: 428.18	Negative charged surface: 211.695	Volume: 340.375
Hydrophobic surface: 405.602	Hydrophilic surface: 234.273

Pharmacophoric Properties
Hydrogen bond donors: 3	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.