MMsINC Database Search


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MMsINC code: MMs03035277

Type: Neutral
Formula: C₂₄H₂₅N₂S+

SMILES:

S\1c2c(N(CC=C)/C/1=C\c1[n+](c3c(cc(cc3)C)cc1)CC)cc(cc2)C

InChI:

InChI=1/C24H25N2S/c1-5-13-26-22-15-18(4)8-12-23(22)27-24(26)16-20-10-9-19-14-17(3)7-11-21(19)25(20)6-2/h5,7-12,14-16H,1,6,13H2,2-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.528 kcal/mol

Physical Properties
Molecular Weight: 373.544 g/mol	logS: -6.66441	SlogP: 6.12714	Reactive groups: 0

Topological Properties
Globularity: 0.165868	Sterimol/B1: 2.06891	Sterimol/B2: 3.15031	Sterimol/B3: 5.95317
Sterimol/B4: 8.1187	Sterimol/L: 16.6583

Surface and Volume Properties
Accessible surface: 623.118	Positive charged surface: 363.319	Negative charged surface: 256.733	Volume: 382.875
Hydrophobic surface: 512.759	Hydrophilic surface: 110.359

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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: 1

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Ions/Tautomers related molecules: no related molecules available.