MMsINC Database Search


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MMsINC code: MMs00915576

Type: Neutral
Formula: C₂₄H₂₅N₃OS

SMILES:

S(CC(C)C)c1ncnc2n(cc(c12)-c1ccccc1)-c1ccc(OCC)cc1

InChI:

InChI=1/C24H25N3OS/c1-4-28-20-12-10-19(11-13-20)27-14-21(18-8-6-5-7-9-18)22-23(27)25-16-26-24(22)29-15-17(2)3/h5-14,16-17H,4,15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.608 kcal/mol

Physical Properties
Molecular Weight: 403.55 g/mol	logS: -8.39995	SlogP: 6.2343	Reactive groups: 0

Topological Properties
Globularity: 0.0353098	Sterimol/B1: 3.18473	Sterimol/B2: 3.71333	Sterimol/B3: 4.35647
Sterimol/B4: 7.4787	Sterimol/L: 20.2589

Surface and Volume Properties
Accessible surface: 710.111	Positive charged surface: 476.673	Negative charged surface: 228.782	Volume: 402.625
Hydrophobic surface: 574.417	Hydrophilic surface: 135.694

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.