MMsINC Database Search


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MMsINC code: MMs00625696

Type: Tautomer
Formula: C₁₈H₂₂N₄S

SMILES:

S=C(NCCc1ccccc1)N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C18H22N4S/c23-18(20-11-9-16-6-2-1-3-7-16)22-14-12-21(13-15-22)17-8-4-5-10-19-17/h1-8,10H,9,11-15H2,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.032 kcal/mol

Physical Properties
Molecular Weight: 326.468 g/mol	logS: -3.705	SlogP: 2.32077	Reactive groups: 0

Topological Properties
Globularity: 0.0531516	Sterimol/B1: 3.35177	Sterimol/B2: 3.65954	Sterimol/B3: 4.43647
Sterimol/B4: 5.14564	Sterimol/L: 19.7822

Surface and Volume Properties
Accessible surface: 607.027	Positive charged surface: 401.549	Negative charged surface: 205.478	Volume: 329.5
Hydrophobic surface: 520.504	Hydrophilic surface: 86.523

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs00625695
CHEMBRIDGE-ZINC00468160