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MMsINC code: MMs01214703

Type: Tautomer
Formula: C₂₀H₂₉N₃O₃S

SMILES:

S1CC(=O)N(CCN2CCN(CC2)C(=O)C(C)C)C1c1ccccc1OC

InChI:

InChI=1/C20H29N3O3S/c1-15(2)19(25)22-11-8-21(9-12-22)10-13-23-18(24)14-27-20(23)16-6-4-5-7-17(16)26-3/h4-7,15,20H,8-14H2,1-3H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.563 kcal/mol

Physical Properties
Molecular Weight: 391.536 g/mol	logS: -3.02106	SlogP: 2.1649	Reactive groups: 0

Topological Properties
Globularity: 0.0960883	Sterimol/B1: 3.57377	Sterimol/B2: 4.3923	Sterimol/B3: 4.47584
Sterimol/B4: 7.13271	Sterimol/L: 18.0416

Surface and Volume Properties
Accessible surface: 668.685	Positive charged surface: 482.8	Negative charged surface: 185.885	Volume: 379.75
Hydrophobic surface: 527.125	Hydrophilic surface: 141.56

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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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Parent related molecule:

MMs01214702
COMGENEX-ZINC06836018