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MMsINC code: MMs01141529

Type: Ionized
Formula: C₂₁H₂₆N₃O₂S+

SMILES:

s1c2n(Cc3ccc(cc3)C)c(cc2cc1)C(=O)NCC[NH+]1CCOCC1

InChI:

InChI=1/C21H25N3O2S/c1-16-2-4-17(5-3-16)15-24-19(14-18-6-13-27-21(18)24)20(25)22-7-8-23-9-11-26-12-10-23/h2-6,13-14H,7-12,15H2,1H3,(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6567 kcal/mol

Physical Properties
Molecular Weight: 384.524 g/mol	logS: -4.69289	SlogP: 1.97082	Reactive groups: 0

Topological Properties
Globularity: 0.0850521	Sterimol/B1: 2.16286	Sterimol/B2: 3.06264	Sterimol/B3: 4.44249
Sterimol/B4: 10.5869	Sterimol/L: 16.7951

Surface and Volume Properties
Accessible surface: 663.299	Positive charged surface: 437.488	Negative charged surface: 220.132	Volume: 381
Hydrophobic surface: 576.914	Hydrophilic surface: 86.385

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

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Parent related molecule:

MMs01141528
COMGENEX-ZINC04490103