MMsINC Database Search


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MMsINC code: MMs01237987

Type: Neutral
Formula: C₂₁H₂₀N₄OS

SMILES:

s1ccnc1NC(c1ccc2c(nccc2)c1O)c1ccc(N(C)C)cc1

InChI:

InChI=1/C21H20N4OS/c1-25(2)16-8-5-15(6-9-16)18(24-21-23-12-13-27-21)17-10-7-14-4-3-11-22-19(14)20(17)26/h3-13,18,26H,1-2H3,(H,23,24)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.342 kcal/mol

Physical Properties
Molecular Weight: 376.484 g/mol	logS: -4.34251	SlogP: 4.7599	Reactive groups: 0

Topological Properties
Globularity: 0.160659	Sterimol/B1: 2.97213	Sterimol/B2: 5.1859	Sterimol/B3: 5.68831
Sterimol/B4: 8.0237	Sterimol/L: 14.5734

Surface and Volume Properties
Accessible surface: 630.017	Positive charged surface: 423.753	Negative charged surface: 200.85	Volume: 359.625
Hydrophobic surface: 548.894	Hydrophilic surface: 81.123

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.