MMsINC Database Search


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MMsINC code: MMs03775639

Type: Neutral
Formula: C₂₄H₂₃N₃S

SMILES:

s1c(ccc1N1CCCCC1)-c1[nH]c(c(n1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C24H23N3S/c1-4-10-18(11-5-1)22-23(19-12-6-2-7-13-19)26-24(25-22)20-14-15-21(28-20)27-16-8-3-9-17-27/h1-2,4-7,10-15H,3,8-9,16-17H2,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.029 kcal/mol

Physical Properties
Molecular Weight: 385.535 g/mol	logS: -8.08049	SlogP: 6.4625	Reactive groups: 0

Topological Properties
Globularity: 0.0246159	Sterimol/B1: 2.65338	Sterimol/B2: 2.88268	Sterimol/B3: 3.48832
Sterimol/B4: 9.40758	Sterimol/L: 18.682

Surface and Volume Properties
Accessible surface: 675.032	Positive charged surface: 428.458	Negative charged surface: 246.574	Volume: 382.375
Hydrophobic surface: 638.946	Hydrophilic surface: 36.086

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.