MMsINC Database Search


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MMsINC code: MMs01863229

Type: Neutral
Formula: C₂₃H₂₅N₅O₂

SMILES:

O(C)c1ccccc1N1CCN(CC1)c1ncnc2c1[nH]c1c2cc(OCC)cc1

InChI:

InChI=1/C23H25N5O2/c1-3-30-16-8-9-18-17(14-16)21-22(26-18)23(25-15-24-21)28-12-10-27(11-13-28)19-6-4-5-7-20(19)29-2/h4-9,14-15,26H,3,10-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=200.162 kcal/mol

Physical Properties
Molecular Weight: 403.486 g/mol	logS: -4.93035	SlogP: 3.845	Reactive groups: 0

Topological Properties
Globularity: 0.0508688	Sterimol/B1: 3.20727	Sterimol/B2: 4.45897	Sterimol/B3: 4.62051
Sterimol/B4: 7.15468	Sterimol/L: 21.1004

Surface and Volume Properties
Accessible surface: 697.113	Positive charged surface: 511.707	Negative charged surface: 179.871	Volume: 392
Hydrophobic surface: 561.881	Hydrophilic surface: 135.232

Pharmacophoric Properties
Hydrogen bond donors: 1	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.