MMsINC Database Search


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MMsINC code: MMs03077388

Type: Neutral
Formula: C₁₈H₂₃N₅O₂

SMILES:

O(C)c1ccc(OC)cc1Cc1nc2c(ncnc2N)n1CCCC

InChI:

InChI=1/C18H23N5O2/c1-4-5-8-23-15(22-16-17(19)20-11-21-18(16)23)10-12-9-13(24-2)6-7-14(12)25-3/h6-7,9,11H,4-5,8,10H2,1-3H3,(H2,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2728 kcal/mol

Physical Properties
Molecular Weight: 341.415 g/mol	logS: -4.1778	SlogP: 3.08297	Reactive groups: 0

Topological Properties
Globularity: 0.176979	Sterimol/B1: 2.61296	Sterimol/B2: 2.76573	Sterimol/B3: 5.68231
Sterimol/B4: 10.46	Sterimol/L: 13.2731

Surface and Volume Properties
Accessible surface: 617.021	Positive charged surface: 495.727	Negative charged surface: 121.294	Volume: 336.25
Hydrophobic surface: 438.41	Hydrophilic surface: 178.611

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.