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MMsINC code: MMs01217533

Type: Neutral
Formula: C₂₀H₂₉N₅O₂S

SMILES:

S(Cc1oc(cc1)C(=O)NCCN(C)C)c1nc(cc(n1)N1CCCC1)CC

InChI:

InChI=1/C20H29N5O2S/c1-4-15-13-18(25-10-5-6-11-25)23-20(22-15)28-14-16-7-8-17(27-16)19(26)21-9-12-24(2)3/h7-8,13H,4-6,9-12,14H2,1-3H3,(H,21,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0499 kcal/mol

Physical Properties
Molecular Weight: 403.551 g/mol	logS: -4.9335	SlogP: 3.08227	Reactive groups: 0

Topological Properties
Globularity: 0.1003	Sterimol/B1: 2.24917	Sterimol/B2: 2.56682	Sterimol/B3: 7.905
Sterimol/B4: 8.25868	Sterimol/L: 19.7469

Surface and Volume Properties
Accessible surface: 750.962	Positive charged surface: 568.831	Negative charged surface: 182.131	Volume: 398.75
Hydrophobic surface: 586.003	Hydrophilic surface: 164.959

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

MMs01217534
COMGENEX-ZINC06869110