MMsINC Database Search


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MMsINC code: MMs00979470

Type: Neutral
Formula: C₂₁H₂₆N₄O₂S

SMILES:

s1c-2c(cc1C(=O)NCCCN1CCN(CC1)C)C(=O)N(c1c-2cccc1)C

InChI:

InChI=1/C21H26N4O2S/c1-23-10-12-25(13-11-23)9-5-8-22-20(26)18-14-16-19(28-18)15-6-3-4-7-17(15)24(2)21(16)27/h3-4,6-7,14H,5,8-13H2,1-2H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4735 kcal/mol

Physical Properties
Molecular Weight: 398.531 g/mol	logS: -4.09775	SlogP: 2.3724	Reactive groups: 0

Topological Properties
Globularity: 0.0127503	Sterimol/B1: 3.0099	Sterimol/B2: 3.35013	Sterimol/B3: 3.87258
Sterimol/B4: 7.01256	Sterimol/L: 21.2962

Surface and Volume Properties
Accessible surface: 687.232	Positive charged surface: 495.175	Negative charged surface: 192.057	Volume: 381.25
Hydrophobic surface: 594.766	Hydrophilic surface: 92.466

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

MMs00979471
CHEMDIV-ZINC05022401