MMsINC Database Search


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MMsINC code: MMs00890712

Type: Neutral
Formula: C₂₃H₂₅N₅O₂

SMILES:

O=C1N2C(=Nc3n(C)c(cc13)C(=O)Nc1ccc(N(CC)CC)cc1C)C=CC=C2

InChI:

InChI=1/C23H25N5O2/c1-5-27(6-2)16-10-11-18(15(3)13-16)24-22(29)19-14-17-21(26(19)4)25-20-9-7-8-12-28(20)23(17)30/h7-14H,5-6H2,1-4H3,(H,24,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.362 kcal/mol

Physical Properties
Molecular Weight: 403.486 g/mol	logS: -4.52639	SlogP: 4.36052	Reactive groups: 0

Topological Properties
Globularity: 0.028266	Sterimol/B1: 2.05069	Sterimol/B2: 2.53239	Sterimol/B3: 5.23001
Sterimol/B4: 6.58799	Sterimol/L: 20.4233

Surface and Volume Properties
Accessible surface: 686.141	Positive charged surface: 420.476	Negative charged surface: 265.666	Volume: 392.25
Hydrophobic surface: 533.583	Hydrophilic surface: 152.558

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: no related molecules available.