MMsINC Database Search


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MMsINC code: MMs01181709

Type: Neutral
Formula: C₂₆H₂₇N₅O

SMILES:

O=C(N(Cc1n(c2c(c1)cccc2)C)Cc1nn(C)c(c1)C)c1n(c2c(c1)cccc2)C

InChI:

InChI=1/C26H27N5O/c1-18-13-21(27-30(18)4)16-31(17-22-14-19-9-5-7-11-23(19)28(22)2)26(32)25-15-20-10-6-8-12-24(20)29(25)3/h5-15H,16-17H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=188.575 kcal/mol

Physical Properties
Molecular Weight: 425.536 g/mol	logS: -4.43084	SlogP: 6.16492	Reactive groups: 0

Topological Properties
Globularity: 0.108242	Sterimol/B1: 3.46295	Sterimol/B2: 4.13553	Sterimol/B3: 4.36566
Sterimol/B4: 9.54048	Sterimol/L: 16.6255

Surface and Volume Properties
Accessible surface: 704.545	Positive charged surface: 468.683	Negative charged surface: 225.55	Volume: 426
Hydrophobic surface: 647.282	Hydrophilic surface: 57.263

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.