MMsINC Database Search


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MMsINC code: MMs01865581

Type: Neutral
Formula: C₂₃H₂₆N₆

SMILES:

n12nc3nc(cc(c3c1N=C(C=C2N1CCN(CC1)c1ccc(cc1)C)C)C)C

InChI:

InChI=1/C23H26N6/c1-15-5-7-19(8-6-15)27-9-11-28(12-10-27)20-14-18(4)25-23-21-16(2)13-17(3)24-22(21)26-29(20)23/h5-8,13-14H,9-12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=211.958 kcal/mol

Physical Properties
Molecular Weight: 386.503 g/mol	logS: -6.12067	SlogP: 4.08316	Reactive groups: 0

Topological Properties
Globularity: 0.0333122	Sterimol/B1: 2.52885	Sterimol/B2: 4.52813	Sterimol/B3: 5.14972
Sterimol/B4: 6.77161	Sterimol/L: 19.7602

Surface and Volume Properties
Accessible surface: 688.735	Positive charged surface: 465.542	Negative charged surface: 217.646	Volume: 387.25
Hydrophobic surface: 612.584	Hydrophilic surface: 76.151

Pharmacophoric Properties
Hydrogen bond donors: 0	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.